2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 834766
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: c1(C(=O)C2CN(Cc3cc(OCCO)ccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C24H31NO4/c1-17-12-21(13-18(2)24(17)28-3)23(27)20-7-5-9-25(16-20)15-19-6-4-8-22(14-19)29-11-10-26/h4,6,8,12-14,20,26H,5,7,9-11,15-16H2,1-3H3
• InChIKey: VYSYUUKOWWVMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: {1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4104027
• LogD (pH = 7.4): 3.1787877
• Log P: 3.919298
• Molar Refractivity: 115.9468 cm^3
• Polarizability: 44.686108 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -4.02
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7