2-(3-piperidyl)-benzyl alcohol

ID: ALA373437

Cas Number: 879545-49-0

PubChem CID: 16203228

Max Phase: Preclinical

Molecular Formula: C12H17NO

Molecular Weight: 191.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1ccccc1C1CCCNC1

Standard InChI:  InChI=1S/C12H17NO/c14-9-11-4-1-2-6-12(11)10-5-3-7-13-8-10/h1-2,4,6,10,13-14H,3,5,7-9H2

Standard InChI Key:  WOYZOOQUMXHPKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.5629   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -3.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  1  2  1  0
  7  8  2  0
  1  6  1  0
  8  9  1  0
  2  3  1  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
 12  7  1  0
  5  6  1  0
  8 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA373437

   [2-(Piperidin-3-yl)phenyl]methanol

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: 191.27

Molecular Weight (Monoisotopic): 191.1310

AlogP: 1.65

#Rotatable Bonds: 2

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.02

CX LogP: 1.39

CX LogD: -1.14

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: 0.42

References

1. Lameijer EW, Tromp RA, Spanjersberg RF, Brussee J, Ijzerman AP..  (2007)  Designing active template molecules by combining computational de novo design and human chemist's expertise.,  50  (8): [PMID:17367122] [10.1021/jm061356+]

2. Reymond J, van Deursen R, Blum LC, Ruddigkeit L.  (2010)  Chemical space as a source for new drugs,  1  (1): [10.1039/C0MD00020E]

Source

Source(1):

• Scientific Literature