
 MLS000735483

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.6256    0.0268   -2.4291 C   0  0  0  0  0
   -0.4742    0.3483   -1.4064 C   0  0  0  0  0
   -1.3159   -0.8160   -1.1027 N   0  0  0  0  0
   -0.5112   -1.9711   -0.6637 C   0  0  0  0  0
    0.5870   -2.3385   -1.6615 C   0  0  0  0  0
    1.5271   -1.1523   -2.0004 C   0  0  0  0  0
    2.4478   -1.6253   -3.1681 C   0  0  0  0  0
    3.4082   -0.6104   -3.7502 C   0  0  0  0  0
    4.6932   -0.4510   -3.2109 C   0  0  0  0  0
    5.5898    0.4638   -3.7684 C   0  0  0  0  0
    5.2093    1.2184   -4.8748 C   0  0  0  0  0
    3.9389    1.0694   -5.4260 C   0  0  0  0  0
    3.0414    0.1579   -4.8644 C   0  0  0  0  0
    6.3172    2.3354   -5.5707 Cl  0  0  0  0  0
    2.3669   -0.7487   -0.7631 C   0  0  0  0  0
    3.2008   -1.8207   -0.3391 O   0  0  0  0  0
   -2.3320   -0.5274   -0.0694 C   0  0  0  0  0
   -3.2759    0.6520   -0.3400 C   0  0  0  0  0
   -4.0879    0.5034   -1.6294 C   0  0  0  0  0
   -5.0400    1.6617   -1.8285 C   0  0  0  0  0
   -6.4262    1.4619   -1.7981 C   0  0  0  0  0
   -7.3009    2.5356   -1.9805 C   0  0  0  0  0
   -6.8001    3.8185   -2.1935 C   0  0  0  0  0
   -5.4239    4.0292   -2.2290 C   0  0  0  0  0
   -4.5484    2.9563   -2.0527 C   0  0  0  0  0
    0.1484   -0.2068   -3.3910 H   0  0  0  0  0
    1.2256    0.9308   -2.5895 H   0  0  0  0  0
   -1.0858    1.1438   -1.8473 H   0  0  0  0  0
   -0.0315    0.7608   -0.4920 H   0  0  0  0  0
   -0.0683   -1.7880    0.3232 H   0  0  0  0  0
   -1.1666   -2.8449   -0.5553 H   0  0  0  0  0
    1.1618   -3.1859   -1.2677 H   0  0  0  0  0
    0.1056   -2.6991   -2.5813 H   0  0  0  0  0
    1.8233   -1.9988   -3.9920 H   0  0  0  0  0
    3.0292   -2.5020   -2.8505 H   0  0  0  0  0
    5.0056   -1.0496   -2.3574 H   0  0  0  0  0
    6.5826    0.5736   -3.3408 H   0  0  0  0  0
    3.6432    1.6512   -6.2945 H   0  0  0  0  0
    2.0560    0.0412   -5.3115 H   0  0  0  0  0
    1.7396   -0.4724    0.0886 H   0  0  0  0  0
    3.0015    0.1164   -0.9819 H   0  0  0  0  0
    3.6860   -1.5100    0.4452 H   0  0  0  0  0
   -1.8390   -0.3430    0.8947 H   0  0  0  0  0
   -2.9550   -1.4216    0.0646 H   0  0  0  0  0
   -2.7068    1.5892   -0.3424 H   0  0  0  0  0
   -3.9678    0.7324    0.5096 H   0  0  0  0  0
   -4.6492   -0.4385   -1.5981 H   0  0  0  0  0
   -3.4306    0.4430   -2.5043 H   0  0  0  0  0
   -6.8361    0.4685   -1.6324 H   0  0  0  0  0
   -8.3745    2.3698   -1.9580 H   0  0  0  0  0
   -7.4820    4.6529   -2.3344 H   0  0  0  0  0
   -5.0307    5.0281   -2.3961 H   0  0  0  0  0
   -3.4765    3.1366   -2.0903 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
MLS000735483

>  <PubChem CID>
16191719

>  <Formula>
C22H28ClNO

>  <Molecular Weight>
357.922000

>  <IUPAC Name>
[4-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidin-4-yl]methanol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1(CC2=CC=C(C=C2)Cl)CO)CCCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(CC2=CC=C(C=C2)Cl)CO)CCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H28ClNO/c23-21-10-8-20(9-11-21)17-22(18-25)12-15-24(16-13-22)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,25H,4,7,12-18H2

>  <InChI Key>
AEKKSGFBUSUPIU-UHFFFAOYSA-N

