3,3-Dimethyl-1-[(1-benzofuran-2-yl)methyl]piperidine Hydrochloride

ID: ALA1929283

Chembl Id: CHEMBL1929283

PubChem CID: 57395907

Max Phase: Preclinical

Molecular Formula: C16H22ClNO

Molecular Weight: 243.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(Cc2cc3ccccc3o2)C1.Cl

Standard InChI:  InChI=1S/C16H21NO.ClH/c1-16(2)8-5-9-17(12-16)11-14-10-13-6-3-4-7-15(13)18-14;/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3;1H

Standard InChI Key:  ROWZTGIPQWTFPD-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: 243.35

Molecular Weight (Monoisotopic): 243.1623

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 16.38

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 3.59

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -0.39

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