3-Phenyl-3-piperidin-1-yl-cyclohexanol

ID: ALA265584

Cas Number: 60756-95-8

PubChem CID: 524773

Max Phase: Preclinical

Molecular Formula: C17H25NO

Molecular Weight: 259.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CCCC(c2ccccc2)(N2CCCCC2)C1

Standard InChI:  InChI=1S/C17H25NO/c19-16-10-7-11-17(14-16,15-8-3-1-4-9-15)18-12-5-2-6-13-18/h1,3-4,8-9,16,19H,2,5-7,10-14H2

Standard InChI Key:  NHEKQIGDKRYTQF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1250   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -5.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -7.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -7.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  3  1  0
  6  1  1  0
  7  2  1  0
  8  2  1  0
  9  5  1  0
 10  6  1  0
 11  4  1  0
 12  4  2  0
 13 10  1  0
 14  7  1  0
 15  8  1  0
 16 11  2  0
 17 12  1  0
 18 17  2  0
 19 15  1  0
 13  5  1  0
 18 16  1  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA265584

   3-phenyl-3-piperidinocyclohexanol (TMS)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 259.39

Molecular Weight (Monoisotopic): 259.1936

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.08

CX LogP: 3.03

CX LogD: 0.41

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 0.60

References

1. Kamenka JM, Chiche B, Goudal R, Geneste P, Vignon J, Vincent JP, Lazdunski M..  (1982)  Chemical synthesis and molecular pharmacology of hydroxylated 1-(1-phenylcyclohexyl-piperidine derivatives.,  25  (4): [PMID:6279847] [10.1021/jm00346a019]

2. Kamenka JM, Chiche B, Goudal R, Geneste P, Vignon J, Vincent JP, Lazdunski M..  (1982)  Chemical synthesis and molecular pharmacology of hydroxylated 1-(1-phenylcyclohexyl-piperidine derivatives.,  25  (4): [PMID:6279847] [10.1021/jm00346a019]

Source

Source(1):

• Scientific Literature