1-(7-fluoro-4-methylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 829667
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc3c(c(c2)C)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H19FN4O2/c1-13-10-17(22-16-11-14(20)2-3-15(13)16)23-7-4-19(5-8-23,18(25)26)24-9-6-21-12-24/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,25,26)
• InChIKey: FYOUTSNAWMKGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-4-methylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(7-fluoro-4-methylquinolin-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(7-fluoro-4-methylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5926843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.630638
• LogD (pH = 7.4): 1.5424588
• Log P: 1.9005926
• 摩尔折射率: 95.4759 cm^3
• 极化性: 36.7418 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: 1.25
• LOG S: -2.46
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3