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

• ChemBase编号: 853864
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H20N4O3/c1-21-15-5-3-2-4-14(15)12-16(21)17(24)22-9-6-19(7-10-22,18(25)26)23-11-8-20-13-23/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: SWEIKCDJMZFJKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6771283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29860103
• LogD (pH = 7.4): -0.41843194
• Log P: 0.3237048
• 摩尔折射率: 96.2874 cm^3
• 极化性: 37.374107 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.22
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3