2-(2,3-dimethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 453639
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)C(C(=O)O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O5/c1-26-16-7-5-6-15(18(16)27-2)17(20(24)25)21-12-8-14(9-13-21)19(23)22-10-3-4-11-22/h5-7,14,17H,3-4,8-13H2,1-2H3,(H,24,25)
• InChIKey: BXQAOSMXQMSCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethoxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2,3-dimethoxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1508532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3192253
• LogD (pH = 7.4): -1.3419485
• Log P: -1.3190547
• 摩尔折射率: 100.8955 cm^3
• 极化性: 39.282967 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: 1.78
• LOG S: -5.54
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6