3,3-Dimethyl-1-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]piperidine Hydrochloride

ID: ALA1929285

Chembl Id: CHEMBL1929285

PubChem CID: 57401124

Max Phase: Preclinical

Molecular Formula: C16H25ClN4

Molecular Weight: 272.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCn2nnc3ccccc32)C1.Cl

Standard InChI:  InChI=1S/C16H24N4.ClH/c1-16(2)9-5-10-19(13-16)11-6-12-20-15-8-4-3-7-14(15)17-18-20;/h3-4,7-8H,5-6,9-13H2,1-2H3;1H

Standard InChI Key:  ISPJCNFCCDWYPR-UHFFFAOYSA-N

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: 272.40

Molecular Weight (Monoisotopic): 272.2001

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.86

CX LogP: 3.10

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.58

References

1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F..  (2011)  Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands.,  19  (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source

Source(1):

• Scientific Literature