1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 644693
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C1(CCN(C(=O)Cc2c(O)cccc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C21H23NO3/c1-16(23)21(18-8-3-2-4-9-18)11-13-22(14-12-21)20(25)15-17-7-5-6-10-19(17)24/h2-10,24H,11-15H2,1H3
• InChIKey: MRFJFHXPICDWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-hydroxyphenyl)ethanone
• 别名: 1-{1-[(2-hydroxyphenyl)acetyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.040322
• LogD (pH = 7.4): 3.034818
• Log P: 3.0403926
• 摩尔折射率: 97.4911 cm^3
• 极化性: 37.648357 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.32
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4