rac-3,3-Dimethyl-1-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propyl]piperidine Hydrochloride

ID: ALA1929281

Chembl Id: CHEMBL1929281

PubChem CID: 57395905

Max Phase: Preclinical

Molecular Formula: C21H34ClN

Molecular Weight: 299.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCC2CCCCc3ccccc32)C1.Cl

Standard InChI:  InChI=1S/C21H33N.ClH/c1-21(2)14-8-16-22(17-21)15-7-12-19-10-4-3-9-18-11-5-6-13-20(18)19;/h5-6,11,13,19H,3-4,7-10,12,14-17H2,1-2H3;1H

Standard InChI Key:  OGSXPPOVJNURSU-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: 299.50

Molecular Weight (Monoisotopic): 299.2613

AlogP: 5.40

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 5.91

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.09

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