{1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 554333
• Molecular Formular: C27H28FNO2
• Molecular Mass: 417.5151232
• Monoisotopic Mass: 417.21040736
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)c1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C27H28FNO2/c1-20-6-2-3-7-24(20)17-27(19-30)14-5-15-29(18-27)26(31)23-9-4-8-22(16-23)21-10-12-25(28)13-11-21/h2-4,6-13,16,30H,5,14-15,17-19H2,1H3
• InChIKey: VMHWMBUECAVXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [1-[(4'-fluoro-3-biphenylyl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.465528
• LogD (pH = 7.4): 5.465528
• Log P: 5.465528
• Molar Refractivity: 122.806 cm^3
• Polarizability: 47.910923 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.76
• LOG S: -6.34
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5