2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 402799
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-17-9-8-15(14-18(17)27-2)19(20(23)24)22-12-10-21(25,11-13-22)16-6-4-3-5-7-16/h3-9,14,19,25H,10-13H2,1-2H3,(H,23,24)
• InChIKey: IWGAVJOHECTMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (3,4-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (3,4-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2319602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47225884
• LogD (pH = 7.4): -0.4902858
• Log P: -0.472139
• 摩尔折射率: 101.5835 cm^3
• 极化性: 39.77416 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.54
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6