2-(3-piperidyl)-benzylic acid

ID: ALA373508

Cas Number: 936249-45-5

PubChem CID: 16203331

Max Phase: Preclinical

Molecular Formula: C12H15NO2

Molecular Weight: 205.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1C1CCCNC1

Standard InChI:  InChI=1S/C12H15NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)

Standard InChI Key:  BAWNTPWIVXZYLH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7125   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -3.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -3.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  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
  5  7  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA373508

   Benzoic acid, 2-(3-piperidinyl)-

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: 205.26

Molecular Weight (Monoisotopic): 205.1103

AlogP: 1.85

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: 10.03

CX LogP: -0.66

CX LogD: -0.66

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: 0.06

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+]

Source

Source(1):

• Scientific Literature