1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 845890
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)n1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-19-6-9-23(12)18(17(25)26)4-7-22(8-5-18)16(24)13-2-3-14-15(10-13)21-11-20-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,20,21)(H,25,26)
• InChIKey: DBJZAKBEKUAJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.602865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0950121
• LogD (pH = 7.4): -1.3445889
• Log P: -1.0496527
• 摩尔折射率: 93.7779 cm^3
• 极化性: 36.503777 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.54
• LOG S: -2.62
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3