1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 360452
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccccc1C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H27NO3/c1-17(25)20-9-5-6-10-21(20)23(27)24-15-13-19(14-16-24)22(26)12-11-18-7-3-2-4-8-18/h2-10,19,22,26H,11-16H2,1H3
• InChIKey: XVUWKAJAVQYJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.125016
• LogD (pH = 7.4): 3.1250162
• Log P: 3.1250162
• Molar Refractivity: 107.5137 cm^3
• Polarizability: 41.037884 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.21
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6