2-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 656972
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(Cc2c(C(=O)O)cccn2)CC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-18(25)14-4-3-9-20-16(14)12-22-10-7-13(8-11-22)23-17-6-2-1-5-15(17)21-19(23)26/h1-6,9,13H,7-8,10-12H2,(H,21,26)(H,24,25)
• InChIKey: XGAQKEJNANKEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.189641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0656953
• LogD (pH = 7.4): -1.7155735
• Log P: -1.0476747
• 摩尔折射率: 97.7515 cm^3
• 极化性: 36.645317 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.69
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4