2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 637889
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(CN2CC(c3c(ccc(c3)OC)OC)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ncccc1C(=O)O)OC
• InChI: InChI=1S/C19H22N2O4/c1-24-14-5-6-18(25-2)16(10-14)13-7-9-21(11-13)12-17-15(19(22)23)4-3-8-20-17/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: CLWYVCALDQQQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1984804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69680595
• LogD (pH = 7.4): -0.77801293
• Log P: -0.6981832
• 摩尔折射率: 94.2118 cm^3
• 极化性: 36.319016 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: -0.14
• LOG S: -1.58
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6