4-hydroxy-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 430298
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CC1)C
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(23,24)20-6-4-19(5-7-20)10-12-9-15(21)13-8-11(16(17)22)2-3-14(13)18-12/h2-3,8-9H,4-7,10H2,1H3,(H2,17,22)(H,18,21)
• InChIKey: VYYAQQQTNLBIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[4-(methylsulfonyl)piperazin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80208766
• LogD (pH = 7.4): -0.7339466
• Log P: -0.7301032
• 摩尔折射率: 92.9814 cm^3
• 极化性: 37.55794 Å^3
• 极化表面积: 116.83 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: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.22
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 3