1-Benzyl-4-(3-chloro-pyridin-2-yl)-piperazine

ID: ALA47471

Chembl Id: CHEMBL47471

Cas Number: 87394-58-9

PubChem CID: 44292196

Max Phase: Preclinical

Molecular Formula: C16H18ClN3

Molecular Weight: 287.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccnc1N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C16H18ClN3/c17-15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2

Standard InChI Key:  DXBCZLBBXQSAMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA47471

   1-Benzyl-4-(3-chloro-pyridin-2-yl)-piperazine

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: 287.79

Molecular Weight (Monoisotopic): 287.1189

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.90

CX LogP: 3.63

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.79

References

1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]

Source

Source(1):

• Scientific Literature