
 CHEMBL1916226

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.4770    8.2251    4.4329 C   0  0  0  0  0
    2.9148    8.4409    3.9992 C   0  0  0  0  0
    3.1591    8.0015    2.6570 O   0  0  0  0  0
    3.3615    6.6641    2.4906 C   0  0  0  0  0
    3.1224    5.8294    3.3525 O   0  0  0  0  0
    3.9187    6.3623    1.2455 N   0  0  0  0  0
    4.4039    4.9960    1.0872 C   0  0  0  0  0
    4.7429    4.6484   -0.3582 C   0  0  0  0  0
    5.7366    5.6630   -0.9688 C   0  0  0  0  0
    5.0101    7.0216   -0.9052 C   0  0  0  0  0
    4.6371    7.4113    0.5208 C   0  0  0  0  0
    7.0663    5.6571   -0.2973 N   0  0  0  0  0
    7.7147    4.3334   -0.2702 C   0  0  0  0  0
    8.1098    3.8366   -1.6597 C   0  0  0  0  0
    9.0494    4.8191   -2.3473 C   0  0  0  0  0
    8.5793    6.2798   -2.2646 C   0  0  0  0  0
    8.0359    6.6290   -0.8562 C   0  0  0  0  0
    9.7024    7.1376   -2.6466 N   0  0  0  0  0
    9.5481    8.4368   -3.0767 C   0  0  0  0  0
    8.4644    9.0029   -3.1436 O   0  0  0  0  0
   10.8101    9.1448   -3.4481 C   0  0  0  0  0
   10.8558   10.5407   -3.3587 C   0  0  0  0  0
   12.0191   11.2300   -3.7131 C   0  0  0  0  0
   13.1374   10.5293   -4.1656 C   0  0  0  0  0
   13.0946    9.1401   -4.2714 C   0  0  0  0  0
   11.9333    8.4477   -3.9188 C   0  0  0  0  0
    1.3151    8.6495    5.4287 H   0  0  0  0  0
    1.2250    7.1618    4.4709 H   0  0  0  0  0
    0.7835    8.6966    3.7304 H   0  0  0  0  0
    3.6180    7.9594    4.6885 H   0  0  0  0  0
    3.1374    9.5133    4.0171 H   0  0  0  0  0
    3.6379    4.3022    1.4543 H   0  0  0  0  0
    5.2798    4.8753    1.7362 H   0  0  0  0  0
    5.1121    3.6202   -0.4242 H   0  0  0  0  0
    3.8183    4.6585   -0.9514 H   0  0  0  0  0
    5.8583    5.4118   -2.0289 H   0  0  0  0  0
    5.5933    7.8198   -1.3743 H   0  0  0  0  0
    4.0884    6.9497   -1.4997 H   0  0  0  0  0
    5.5337    7.6573    1.1021 H   0  0  0  0  0
    4.0173    8.3143    0.4851 H   0  0  0  0  0
    7.0939    3.5895    0.2374 H   0  0  0  0  0
    8.6162    4.3981    0.3554 H   0  0  0  0  0
    8.6088    2.8645   -1.5714 H   0  0  0  0  0
    7.2223    3.6700   -2.2801 H   0  0  0  0  0
   10.0391    4.7249   -1.8806 H   0  0  0  0  0
    9.1831    4.5326   -3.3981 H   0  0  0  0  0
    7.7776    6.4428   -2.9959 H   0  0  0  0  0
    8.8856    6.6856   -0.1601 H   0  0  0  0  0
    7.6286    7.6451   -0.8439 H   0  0  0  0  0
   10.6267    6.8472   -2.3568 H   0  0  0  0  0
    9.9852   11.0949   -3.0148 H   0  0  0  0  0
   12.0503   12.3146   -3.6426 H   0  0  0  0  0
   14.0393   11.0681   -4.4477 H   0  0  0  0  0
   13.9613    8.5973   -4.6417 H   0  0  0  0  0
   11.9126    7.3694   -4.0483 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916226

>  <PubChem CID>
46872059

>  <Formula>
C20H29N3O3

>  <Molecular Weight>
359.470000

>  <IUPAC Name>
ethyl 4-[(3R)-3-benzamidopiperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCCC(C2)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H29N3O3/c1-2-26-20(25)22-13-10-18(11-14-22)23-12-6-9-17(15-23)21-19(24)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24)/t17-/m1/s1

>  <InChI Key>
QSCSYOXKKXOUTB-QGZVFWFLSA-N

