1-(5-fluoro-1H-indole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 341131
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H17FN4O3/c19-13-1-2-14-12(9-13)10-15(21-14)16(24)22-6-3-18(4-7-22,17(25)26)23-8-5-20-11-23/h1-2,5,8-11,21H,3-4,6-7H2,(H,25,26)
• InChIKey: KERQSQAGFFAEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5506558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21580721
• LogD (pH = 7.4): -0.50017565
• Log P: 0.23882218
• 摩尔折射率: 91.6071 cm^3
• 极化性: 35.322216 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3