2-(2,4-dimethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 560897
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(N2CCC(C(=O)N3CCCC3)CC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-26-15-5-6-16(17(13-15)27-2)18(20(24)25)21-11-7-14(8-12-21)19(23)22-9-3-4-10-22/h5-6,13-14,18H,3-4,7-12H2,1-2H3,(H,24,25)
• InChIKey: RQWFKVZTBWNYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,4-dimethoxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2,4-dimethoxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1363541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.319175
• LogD (pH = 7.4): -1.3428463
• Log P: -1.3189944
• 摩尔折射率: 100.8955 cm^3
• 极化性: 39.28146 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.75
• LOG S: -5.51
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6