rac-3,3-Dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine Hydrochloride

ID: ALA1929280

Chembl Id: CHEMBL1929280

PubChem CID: 57399365

Max Phase: Preclinical

Molecular Formula: C20H34ClNS

Molecular Weight: 319.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCCCC2CCCc3sccc32)C1.Cl

Standard InChI:  InChI=1S/C20H33NS.ClH/c1-20(2)12-7-14-21(16-20)13-5-3-4-8-17-9-6-10-19-18(17)11-15-22-19;/h11,15,17H,3-10,12-14,16H2,1-2H3;1H

Standard InChI Key:  JLHHMMWQWYSMDK-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: 319.56

Molecular Weight (Monoisotopic): 319.2334

AlogP: 5.85

#Rotatable Bonds: 6

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 6.27

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.61

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