
 methyl 1-[3-(4-{[4-(4-nitrophenyl)piperazino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

 72 75  0  0  0  0  0  0  0  0999 V2000
    8.0104    1.4334    4.4328 C   0  0  0  0  0
    7.6685    1.2934    3.0505 O   0  0  0  0  0
    7.2837    0.0634    2.6236 C   0  0  0  0  0
    7.1974   -0.9276    3.3391 O   0  0  0  0  0
    6.9212    0.0497    1.1407 C   0  0  0  0  0
    7.1749    1.3692    0.4006 C   0  0  0  0  0
    8.6624    1.5895    0.1177 C   0  0  0  0  0
    9.2874    0.4812   -0.6127 N   0  0  0  0  0
    9.0977   -0.7838    0.1126 C   0  0  0  0  0
    7.6341   -1.1079    0.4280 C   0  0  0  0  0
    8.8951    0.3796   -2.0287 C   0  0  0  0  0
    9.2920    1.6161   -2.8421 C   0  0  0  0  0
    9.0630    1.4105   -4.3386 C   0  0  0  0  0
    9.2466    2.6471   -5.0423 O   0  0  0  0  0
   10.5560    2.9499   -5.2963 C   0  0  0  0  0
   11.0369    4.1616   -4.8038 C   0  0  0  0  0
   12.3457    4.5605   -5.0812 C   0  0  0  0  0
   13.1763    3.7595   -5.8780 C   0  0  0  0  0
   12.6753    2.5454   -6.3746 C   0  0  0  0  0
   11.3662    2.1469   -6.0948 C   0  0  0  0  0
   14.5814    4.2106   -6.2229 C   0  0  0  0  0
   14.8129    4.3199   -7.6726 N   0  0  0  0  0
   13.9786    5.3594   -8.3178 C   0  0  0  0  0
   14.3573    6.8195   -7.9809 C   0  0  0  0  0
   15.7898    7.0754   -8.2453 N   0  0  0  0  0
   16.6907    6.0681   -7.6364 C   0  0  0  0  0
   16.2292    4.6263   -7.9682 C   0  0  0  0  0
   16.2470    8.3998   -8.2634 C   0  0  0  0  0
   15.4327    9.4948   -7.9165 C   0  0  0  0  0
   15.8908   10.8173   -7.9924 C   0  0  0  0  0
   17.1939   11.0626   -8.4212 C   0  0  0  0  0
   18.0342   10.0114   -8.7787 C   0  0  0  0  0
   17.5506    8.6990   -8.7082 C   0  0  0  0  0
   17.6775   12.4356   -8.5121 N   0  0  0  0  0
   18.8793   12.6347   -8.2802 O   0  0  0  0  0
   16.8556   13.3123   -8.8140 O   0  0  0  0  0
    9.0527    1.7582    4.4975 H   0  0  0  0  0
    7.8829    0.5186    5.0179 H   0  0  0  0  0
    7.3766    2.2165    4.8575 H   0  0  0  0  0
    5.8385   -0.1351    1.1215 H   0  0  0  0  0
    6.7801    2.2202    0.9677 H   0  0  0  0  0
    6.6197    1.3599   -0.5457 H   0  0  0  0  0
    8.8013    2.5429   -0.4020 H   0  0  0  0  0
    9.2056    1.7192    1.0622 H   0  0  0  0  0
    9.5459   -1.6133   -0.4476 H   0  0  0  0  0
    9.6651   -0.7319    1.0515 H   0  0  0  0  0
    7.1017   -1.3355   -0.5040 H   0  0  0  0  0
    7.5949   -2.0223    1.0322 H   0  0  0  0  0
    7.8197    0.1991   -2.1402 H   0  0  0  0  0
    9.4061   -0.4857   -2.4702 H   0  0  0  0  0
   10.3470    1.8583   -2.6645 H   0  0  0  0  0
    8.7166    2.4944   -2.5279 H   0  0  0  0  0
    8.0218    1.1145   -4.5101 H   0  0  0  0  0
    9.6879    0.6029   -4.7365 H   0  0  0  0  0
   10.3909    4.7952   -4.2025 H   0  0  0  0  0
   12.7047    5.5073   -4.6849 H   0  0  0  0  0
   13.3000    1.9233   -7.0127 H   0  0  0  0  0
   10.9841    1.2289   -6.5298 H   0  0  0  0  0
   15.2616    3.4579   -5.8019 H   0  0  0  0  0
   14.8096    5.1487   -5.7033 H   0  0  0  0  0
   12.9157    5.2014   -8.1030 H   0  0  0  0  0
   14.0694    5.2249   -9.4044 H   0  0  0  0  0
   13.7325    7.4650   -8.6106 H   0  0  0  0  0
   14.1234    7.0353   -6.9311 H   0  0  0  0  0
   17.7180    6.1598   -8.0017 H   0  0  0  0  0
   16.7186    6.2148   -6.5496 H   0  0  0  0  0
   16.3873    4.4553   -9.0418 H   0  0  0  0  0
   16.8830    3.9073   -7.4596 H   0  0  0  0  0
   14.4135    9.3477   -7.5695 H   0  0  0  0  0
   15.2251   11.6321   -7.7166 H   0  0  0  0  0
   19.0463   10.1919   -9.1334 H   0  0  0  0  0
   18.2083    7.9055   -9.0538 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
methyl 1-[3-(4-{[4-(4-nitrophenyl)piperazino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

>  <PubChem CID>
2766354

>  <Formula>
C27H36N4O5

>  <Molecular Weight>
496.608000

>  <IUPAC Name>
methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
COC(=O)C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H36N4O5/c1-35-27(32)23-11-14-28(15-12-23)13-2-20-36-26-9-3-22(4-10-26)21-29-16-18-30(19-17-29)24-5-7-25(8-6-24)31(33)34/h3-10,23H,2,11-21H2,1H3

>  <InChI Key>
JDFGIAMGXCGAPW-UHFFFAOYSA-N

