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

• ChemBase编号: 358880
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cn(c2c1cccc2)C)n1cncc1
• InChI: InChI=1S/C19H20N4O3/c1-21-12-15(14-4-2-3-5-16(14)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: FADKTRKYSFLBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5731375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37706757
• LogD (pH = 7.4): -0.33907843
• Log P: 0.4004176
• 摩尔折射率: 96.4099 cm^3
• 极化性: 37.37408 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: 0.53
• LOG S: -2.22
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3