2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 841041
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-6-7-18(22-13-14)21(27)8-10-24(11-9-21)19-12-16(20(25)26)15-4-2-3-5-17(15)23-19/h2-7,12-13,27H,8-11H2,1H3,(H,25,26)
• InChIKey: OKIXSPWDCBLSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3390965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8400668
• LogD (pH = 7.4): 0.21439399
• Log P: 2.0926101
• 摩尔折射率: 102.7164 cm^3
• 极化性: 39.960094 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.43
• LOG S: -3.07
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3