{4-benzyl-1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}methanol

• ChemBase ID: 410104
• Molecular Formular: C27H29NO2
• Molecular Mass: 399.52466
• Monoisotopic Mass: 399.21982917
• SMILES: C(=O)(c1c(c2c(C)cccc2)cccc1)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccccc1c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C27H29NO2/c1-21-9-5-6-12-23(21)24-13-7-8-14-25(24)26(30)28-17-15-27(20-29,16-18-28)19-22-10-3-2-4-11-22/h2-14,29H,15-20H2,1H3
• InChIKey: HYSNEOKHEZUCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1669188
• LogD (pH = 7.4): 5.1669188
• Log P: 5.1669188
• Molar Refractivity: 122.7436 cm^3
• Polarizability: 48.255295 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: 4.36
• LOG S: -5.73
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5