1-(1H-indole-6-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 647809
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)n1ccnc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-8-11-23(13)19(18(25)26)5-9-22(10-6-19)17(24)15-3-2-14-4-7-21-16(14)12-15/h2-4,7-8,11-12,21H,5-6,9-10H2,1H3,(H,25,26)
• InChIKey: SVYZPULKBGMVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-6-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-indole-6-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-indol-6-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.679339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18910396
• LogD (pH = 7.4): -0.532915
• Log P: -0.17558627
• 摩尔折射率: 95.9539 cm^3
• 极化性: 37.372673 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: 0.21
• LOG S: -3.26
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3