1-(1H-indole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 426726
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-13-11-21-23(12-13)19(18(25)26)5-8-22(9-6-19)17(24)15-2-3-16-14(10-15)4-7-20-16/h2-4,7,10-12,20H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: ONHDCHGOVGXHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-indole-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-indol-5-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7385411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.056516223
• LogD (pH = 7.4): -1.4661903
• Log P: 1.7229232
• 摩尔折射率: 107.6063 cm^3
• 极化性: 37.364525 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: 0.97
• LOG S: -2.6
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3