1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine

• ChemBase ID: 130391
• Molecular Formular: C20H24ClNO
• Molecular Mass: 329.86366
• Monoisotopic Mass: 329.15464207
• SMILES: Clc1ccc(cc1)C(OCCN1CCCCC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)OCCN1CCCCC1
• InChI: InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
• InChIKey: FLNXBVJLPJNOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine
• IUPAC Traditional name: cloperastine
• Synonyms: Cloperastine

Database IDs

• CAS Number: 3703-76-2
• PubChem SID: 162224670
• PubChem CID: 2805
• ATC CODE: R05DB21
• CHEMBL: 415087
• Chemspider ID: 2703
• KEGG ID: D03557
• Unique Ingredient Identifier: 69M5L7BXEK
• Wikipedia Title: Cloperastine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0060399
• LogD (pH = 7.4): 3.6740062
• Log P: 5.106318
• Molar Refractivity: 96.8738 cm^3
• Polarizability: 38.01086 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false