1-[3-(1-Benzothiophen-4-yl)propyl]-3,3-dimethylpiperidine Hydrochloride

ID: ALA1929278

Chembl Id: CHEMBL1929278

PubChem CID: 57394128

Max Phase: Preclinical

Molecular Formula: C18H26ClNS

Molecular Weight: 287.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCc2cccc3sccc23)C1.Cl

Standard InChI:  InChI=1S/C18H25NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h3,6,8-9,13H,4-5,7,10-12,14H2,1-2H3;1H

Standard InChI Key:  PFFMKSYXPOYGLR-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: 287.47

Molecular Weight (Monoisotopic): 287.1708

AlogP: 4.96

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.93

CX LogP: 5.12

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.18

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