2-(4-Benzylpiperidin-1-yl)-cyclo-octanol

ID: ALA2261810

PubChem CID: 61761486

Max Phase: Preclinical

Molecular Formula: C19H29NO

Molecular Weight: 287.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CCCCCC1N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C19H29NO/c21-19-10-6-2-5-9-18(19)20-13-11-17(12-14-20)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-19,21H,2,5-6,9-15H2

Standard InChI Key:  UFZNLCJSEVPVGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   15.4301  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676  -10.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020  -10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391  -11.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0786  -11.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5613  -11.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1771   -9.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5957   -9.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3178  -10.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0097   -9.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9871   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2665   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   -9.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6827   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4020   -9.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4218   -9.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1403  -10.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8368   -9.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8104   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0915   -8.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261810

   2-(4-Benzylpiperidin-1-yl)cycloheptan-1-ol

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: 287.45

Molecular Weight (Monoisotopic): 287.2249

AlogP: 3.63

#Rotatable Bonds: 3

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: 10.32

CX LogP: 4.07

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.20

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