rac-3,3-Dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butyl]piperidine Hydrochloride

ID: ALA1929282

Chembl Id: CHEMBL1929282

PubChem CID: 57392403

Max Phase: Preclinical

Molecular Formula: C22H36ClN

Molecular Weight: 313.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCCC2CCCCc3ccccc32)C1.Cl

Standard InChI:  InChI=1S/C22H35N.ClH/c1-22(2)15-9-17-23(18-22)16-8-7-13-20-11-4-3-10-19-12-5-6-14-21(19)20;/h5-6,12,14,20H,3-4,7-11,13,15-18H2,1-2H3;1H

Standard InChI Key:  OKWYWNHTEMZZDL-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: 313.53

Molecular Weight (Monoisotopic): 313.2770

AlogP: 5.79

#Rotatable Bonds: 5

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: 10.01

CX LogP: 6.36

CX LogD: 3.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.49

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