(1-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}piperidin-4-yl)methanol

• ChemBase ID: 590006
• Molecular Formular: C23H29ClN2O
• Molecular Mass: 384.94216
• Monoisotopic Mass: 384.19684124
• SMILES: N1(c2cc(c3ccc(cc3)Cl)ccc2)CCC(N2CCC(CC2)CO)CC1
• Canonical SMILES: OCC1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O/c24-21-6-4-19(5-7-21)20-2-1-3-23(16-20)26-14-10-22(11-15-26)25-12-8-18(17-27)9-13-25/h1-7,16,18,22,27H,8-15,17H2
• InChIKey: GHMJWGGLERAUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}piperidin-4-yl)methanol
• Synonyms: [1'-(4'-chloro-3-biphenylyl)-1,4'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72936314
• LogD (pH = 7.4): 1.9836146
• Log P: 4.138026
• Molar Refractivity: 114.421 cm^3
• Polarizability: 45.25487 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.46
• LOG S: -4.81
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4