1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 566493
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc3c(c(c2)C)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-14-3-4-17-16(11-14)15(2)12-18(22-17)23-8-5-20(6-9-23,19(25)26)24-10-7-21-13-24/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,25,26)
• InChIKey: DUGLCMYYRFGVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylquinolin-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7697003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5012167
• LogD (pH = 7.4): 1.8677167
• Log P: 2.0589788
• 摩尔折射率: 100.3007 cm^3
• 极化性: 38.837173 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: 1.53
• LOG S: -2.67
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3