3-(1-Methyl-piperidin-3-yl)-phenol hydrobromide

ID: ALA541278

PubChem CID: 45264202

Max Phase: Preclinical

Molecular Formula: C12H18BrNO

Molecular Weight: 191.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CN1CCCC(c2cccc(O)c2)C1

Standard InChI:  InChI=1S/C12H17NO.BrH/c1-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2,4,6,8,11,14H,3,5,7,9H2,1H3;1H

Standard InChI Key:  NRUPLXXVPWIZPB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4641    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  2  0
  9 12  1  0
  4 13  1  0
 12 13  1  0
 11 14  1  0
  7 15  1  0
 14 15  2  0
M  END

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: 2.20

#Rotatable Bonds: 1

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: 10.08

CX Basic pKa: 8.83

CX LogP: 1.96

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: 0.04

References

1. Hacksell U, Arvidsson LE, Svensson U, Nilsson JL, Sanchez D, Wikström H, Lindberg P, Hjorth S, Carlsson A..  (1981)  3-Phenylpiperidines. Central dopamine-autoreceptor stimulating activity.,  24  (12): [PMID:6796690] [10.1021/jm00144a021]

Source

Source(1):

• Scientific Literature