2-(3,5-dimethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 756545
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(N2CCC(CC2)(c2cnccc2)O)C(=O)O)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-26-16-10-14(11-17(12-16)27-2)18(19(23)24)22-8-5-20(25,6-9-22)15-4-3-7-21-13-15/h3-4,7,10-13,18,25H,5-6,8-9H2,1-2H3,(H,23,24)
• InChIKey: ZEMXYTGOJPJPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3,5-dimethoxyphenyl)[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: (3,5-dimethoxyphenyl)(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.95641845
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7418486
• LogD (pH = 7.4): -1.7214115
• Log P: -1.7027884
• 摩尔折射率: 99.4266 cm^3
• 极化性: 38.891018 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 0.31
• LOG S: -4.25
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6