4-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol

• ChemBase ID: 489347
• Molecular Formular: C21H27ClN2O
• Molecular Mass: 358.90488
• Monoisotopic Mass: 358.18119117
• SMILES: N1(Cc2ccc(c3ccc(cc3)Cl)cc2)CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O/c22-21-9-7-20(8-10-21)19-5-3-18(4-6-19)17-24-14-12-23(13-15-24)11-1-2-16-25/h3-10,25H,1-2,11-17H2
• InChIKey: FNJSKHLJFMWBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• Synonyms: 4-{4-[(4'-chlorobiphenyl-4-yl)methyl]piperazin-1-yl}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9282717
• LogD (pH = 7.4): 2.655495
• Log P: 3.9002526
• Molar Refractivity: 106.3941 cm^3
• Polarizability: 42.6983 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.49
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7