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

ID: ALA1929279

Chembl Id: CHEMBL1929279

PubChem CID: 57397697

Max Phase: Preclinical

Molecular Formula: C18H30ClNS

Molecular Weight: 291.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl

Standard InChI:  InChI=1S/C18H29NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h9,13,15H,3-8,10-12,14H2,1-2H3;1H

Standard InChI Key:  NTPZSTTUYGGAGQ-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: 291.50

Molecular Weight (Monoisotopic): 291.2021

AlogP: 5.07

#Rotatable Bonds: 4

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: 9.81

CX LogP: 5.38

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.72

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