2-(4-benzylpiperidin-1-yl)cyclohexyl acetate

ID: ALA2261813

PubChem CID: 76326579

Max Phase: Preclinical

Molecular Formula: C20H29NO2

Molecular Weight: 315.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CCCCC1N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C20H29NO2/c1-16(22)23-20-10-6-5-9-19(20)21-13-11-18(12-14-21)15-17-7-3-2-4-8-17/h2-4,7-8,18-20H,5-6,9-15H2,1H3

Standard InChI Key:  FWDJBQGSJBAJPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.3533  -15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3533  -15.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0586  -16.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7638  -15.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7638  -15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0586  -14.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0586  -13.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3509  -13.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3509  -12.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6432  -13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4696  -14.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8827  -14.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893  -13.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830  -13.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4700  -13.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5997  -13.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3047  -13.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977  -14.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0018  -15.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7133  -14.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7161  -13.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0114  -13.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261813

   [2-(4-Benzylpiperidin-1-yl)cyclohexyl] acetate

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: 315.46

Molecular Weight (Monoisotopic): 315.2198

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.51

CX LogP: 4.07

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: 0.50

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature