1-Methyl-4-(2-naphthalen-1-yl-ethyl)-piperidinium chloride

ID: ALA166723

Chembl Id: CHEMBL166723

PubChem CID: 44379804

Max Phase: Preclinical

Molecular Formula: C18H24ClN

Molecular Weight: 253.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(CCc2cccc3ccccc23)CC1.Cl

Standard InChI:  InChI=1S/C18H23N.ClH/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8,15H,9-14H2,1H3;1H

Standard InChI Key:  MLEHGBUBBZFUQK-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: 253.39

Molecular Weight (Monoisotopic): 253.1830

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 4.34

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -0.43

References

1. Gray AP, Platz RD, Henderson TR, Chang TC, Takahashi K, Dretchen KL..  (1988)  Approaches to protection against nerve agent poisoning. (Naphthylvinyl)pyridine derivatives as potential antidotes.,  31  (4): [PMID:3351860] [10.1021/jm00399a022]

Source

Source(1):

• Scientific Literature