3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol

• ChemBase ID: 126230
• Molecular Formular: C25H27ClN2O
• Molecular Mass: 406.94768
• Monoisotopic Mass: 406.18119117
• SMILES: Clc1cccc(c1)N1CCN(CC1)CC(O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CC(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
• InChIKey: QJHCTHPYUOXOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
• IUPAC Traditional name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
• Synonyms: BRL-15,572

Database IDs

• CAS Number: 193611-72-2
• PubChem SID: 162220570
• PubChem CID: 3654103
• CHEMBL: 534232
• Chemspider ID: 2887678
• IUPHAR ligand ID: 10
• Wikipedia Title: BRL-15,572

CALCULATED PROPERTIES

• Acid pKa: 14.383756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6024477
• LogD (pH = 7.4): 4.3648057
• Log P: 5.41403
• Molar Refractivity: 121.2382 cm^3
• Polarizability: 46.769566 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false