4-(1H-imidazol-1-yl)-1-(quinoline-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 704356
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2nc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(n1)cccc2)n1cncc1
• InChI: InChI=1S/C19H18N4O3/c24-17(16-6-5-14-3-1-2-4-15(14)21-16)22-10-7-19(8-11-22,18(25)26)23-12-9-20-13-23/h1-6,9,12-13H,7-8,10-11H2,(H,25,26)
• InChIKey: WVXRRJNJGVDHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(quinoline-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(quinoline-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(quinolin-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4796572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59701365
• LogD (pH = 7.4): -0.1184773
• Log P: 0.61903805
• 摩尔折射率: 93.976 cm^3
• 极化性: 37.024055 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3