4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 688272
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(CN2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-2-3-14-10-16(4-5-17(14)22-13)20(27)6-8-24(9-7-20)12-15-11-21-23-18(15)19(25)26/h2-5,10-11,27H,6-9,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: GWWSIBJBNVHLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.800651
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3061309
• LogD (pH = 7.4): -1.2768885
• Log P: -1.2446208
• 摩尔折射率: 101.9116 cm^3
• 极化性: 39.900314 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.14
• LOG S: -1.99
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4