1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 515584
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)c(cc2c1c(ccc2F)C)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C17H19FN2O3/c1-10-3-4-13(18)12-9-11(2)15(19-14(10)12)20-7-5-17(23,6-8-20)16(21)22/h3-4,9,23H,5-8H2,1-2H3,(H,21,22)
• InChIKey: MOUSEVSVWNEJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5933695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.019854
• LogD (pH = 7.4): -0.15936665
• Log P: 1.1275524
• 摩尔折射率: 84.8689 cm^3
• 极化性: 32.73323 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.87
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2