5-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 769820
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O4/c23-15(13-14(16(24)25)19-9-18-13)21-7-5-10(6-8-21)22-12-4-2-1-3-11(12)20-17(22)26/h1-4,9-10H,5-8H2,(H,18,19)(H,20,26)(H,24,25)
• InChIKey: RODDKBJWBHXTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3276615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5711571
• LogD (pH = 7.4): -2.9711452
• Log P: -0.25953972
• 摩尔折射率: 93.22 cm^3
• 极化性: 33.961315 Å^3
• 极化表面积: 118.63 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: 3
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 3