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

• ChemBase编号: 641369
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CC1)C
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-12-4-6-21(7-5-12)10-13-9-16(22)14-8-11(17(18)23)2-3-15(14)19-13/h2-3,8-9,12,20H,4-7,10H2,1H3,(H2,18,23)(H,19,22)
• InChIKey: OABUNUZJENWXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.591827
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5914482
• LogD (pH = 7.4): -0.81009954
• Log P: -0.7740927
• 摩尔折射率: 97.4857 cm^3
• 极化性: 39.39377 Å^3
• 极化表面积: 125.62 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: -0.13
• LOG S: -3.16
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 4