4-(1H-1,3-benzodiazol-1-yl)-1-(1-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 820674
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3n(cnc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cncn1C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-21-11-19-10-15(21)16(24)22-8-6-18(7-9-22,17(25)26)23-12-20-13-4-2-3-5-14(13)23/h2-5,10-12H,6-9H2,1H3,(H,25,26)
• InChIKey: VKEULQUNFQXYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(1-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.609261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93886167
• LogD (pH = 7.4): -2.3165927
• Log P: -0.9425987
• 摩尔折射率: 94.1114 cm^3
• 极化性: 36.505104 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.09
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3