1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 367189
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)Cc1c(O)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-19-9-5-4-8-18(19)15-21(25)22-12-10-17(11-13-22)20(24)14-16-6-2-1-3-7-16/h1-9,17,20,23-24H,10-15H2
• InChIKey: MWFAFWBEAJWGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.286104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7993293
• LogD (pH = 7.4): 2.7938251
• Log P: 2.7994
• 摩尔折射率: 98.5422 cm^3
• 极化性: 38.120125 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.16
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5