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

• ChemBase编号: 759429
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c22-21(27)14-6-7-18-17(10-14)20(26)11-16(24-18)13-25-9-2-1-5-19(25)15-4-3-8-23-12-15/h3-4,6-8,10-12,19H,1-2,5,9,13H2,(H2,22,27)(H,24,26)
• InChIKey: XALWRBDWDFZDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.609625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7954877
• LogD (pH = 7.4): 2.0054748
• Log P: 2.117778
• 摩尔折射率: 103.327 cm^3
• 极化性: 40.921326 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.82
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4