4-hydroxy-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 508185
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn(cc1)C)C1N(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H23N5O2/c1-24-9-7-17(23-24)18-4-2-3-8-25(18)12-14-11-19(26)15-10-13(20(21)27)5-6-16(15)22-14/h5-7,9-11,18H,2-4,8,12H2,1H3,(H2,21,27)(H,22,26)
• InChIKey: YHOCYMLSPWXVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.594404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4471271
• LogD (pH = 7.4): 1.978734
• Log P: 1.9969716
• 摩尔折射率: 113.9402 cm^3
• 极化性: 40.38109 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4