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

• ChemBase编号: 673888
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(CN2C(CCc3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1CCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)17-9-4-12-20-18(17)14-21-13-5-8-16(21)11-10-15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,23)
• InChIKey: CYHPOUKAKCYEBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.139781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62853414
• LogD (pH = 7.4): 0.61561126
• Log P: 0.62920016
• 摩尔折射率: 90.3576 cm^3
• 极化性: 34.960903 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6