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

• ChemBase编号: 329885
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C23H29NO4/c1-27-20-9-8-19(22(16-20)28-2)15-23(26)24-12-10-18(11-13-24)21(25)14-17-6-4-3-5-7-17/h3-9,16,18,21,25H,10-15H2,1-2H3
• InChIKey: HRICMYBWZHFUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-dimethoxyphenyl)acetyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7876227
• LogD (pH = 7.4): 2.7876227
• Log P: 2.787623
• 摩尔折射率: 109.4877 cm^3
• 极化性: 42.549473 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7