2-(2,5-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 533773
• 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)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C21H25NO5/c1-26-16-8-9-18(27-2)17(14-16)19(20(23)24)22-12-10-21(25,11-13-22)15-6-4-3-5-7-15/h3-9,14,19,25H,10-13H2,1-2H3,(H,23,24)
• InChIKey: UONXXFVTSAHCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (2,5-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2232119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4709854
• LogD (pH = 7.4): -0.4972047
• Log P: -0.47078806
• 摩尔折射率: 101.5835 cm^3
• 极化性: 39.772038 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: 1.97
• LOG S: -5.66
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6