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

• ChemBase编号: 400585
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: Cc1cc(N2CCC(CC2)(C(=O)O)n2cncc2)c2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-14-12-17(15-4-2-3-5-16(15)21-14)22-9-6-19(7-10-22,18(24)25)23-11-8-20-13-23/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,24,25)
• InChIKey: RPOUALRXGAIAEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.832445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5518542
• LogD (pH = 7.4): -0.0575646
• Log P: -0.066760615
• 摩尔折射率: 94.4963 cm^3
• 极化性: 37.072952 Å^3
• 极化表面积: 71.25 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: 2.15
• LOG S: -3.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3