1-(1H-indole-2-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 498573
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-8-11-23(13)19(18(25)26)6-9-22(10-7-19)17(24)16-12-14-4-2-3-5-15(14)21-16/h2-5,8,11-12,21H,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: JFWLZFIHQJXCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-2-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-indole-2-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-indol-2-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2686591
• LogD (pH = 7.4): -0.61275154
• Log P: -0.28590634
• 摩尔折射率: 95.8314 cm^3
• 极化性: 37.377335 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.707011

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3