1-(3-methyl-1H-indole-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 409396
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-14-5-2-3-6-15(14)21-16(13)17(24)22-11-7-19(8-12-22,18(25)26)23-10-4-9-20-23/h2-6,9-10,21H,7-8,11-12H2,1H3,(H,25,26)
• InChIKey: LLZNDKKNRKYJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-indole-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methyl-1H-indole-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-1H-indol-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7438698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019199241
• LogD (pH = 7.4): -1.5443188
• Log P: 1.640935
• 摩尔折射率: 107.4838 cm^3
• 极化性: 37.372246 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: 0.6
• LOG S: -2.28
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3