4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 412035
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-17-7-9-20-16(18(17)25-2)12-21-10-8-15(11-21)13-3-5-14(6-4-13)19(22)23/h3-7,9,15H,8,10-12H2,1-2H3,(H,22,23)
• InChIKey: YGDAOXRSEVDPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 4-{1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0133033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62022275
• LogD (pH = 7.4): -0.7784602
• Log P: -0.6190575
• 摩尔折射率: 94.2118 cm^3
• 极化性: 36.31713 Å^3
• 极化表面积: 71.89 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: 2.27
• LOG S: -3.63
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6