1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine

• ChemBase ID: 126499
• Molecular Formular: C18H21ClN2
• Molecular Mass: 300.82574
• Monoisotopic Mass: 300.13932636
• SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
• InChIKey: WFNAKBGANONZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine
• IUPAC Traditional name: chlorcyclizine
• Synonyms: Chlorcyclizine

Database IDs

• CAS Number: 82-93-9
• PubChem SID: 162220832
• PubChem CID: 2710
• ATC CODE: R06AE04
• CHEMBL: 22150
• Chemspider ID: 2609
• Unique Ingredient Identifier: M26C4IP44P
• Wikipedia Title: Chlorcyclizine
• Medline Plus: a682619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6866273
• LogD (pH = 7.4): 3.4505215
• Log P: 4.150047
• Molar Refractivity: 89.7384 cm^3
• Polarizability: 35.180374 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only