4-hydroxy-2-{[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}quinoline-6-carboxamide

• ChemBase编号: 634985
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nc(cc2O)CNC2CC(NC(C2)(C)C)(C)C)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CNC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-19(2)9-14(10-20(3,4)24-19)22-11-13-8-17(25)15-7-12(18(21)26)5-6-16(15)23-13/h5-8,14,22,24H,9-11H2,1-4H3,(H2,21,26)(H,23,25)
• InChIKey: YOQQHVOMIQHLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550596
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.202779
• LogD (pH = 7.4): -1.3355396
• Log P: 0.6166458
• 摩尔折射率: 102.0348 cm^3
• 极化性: 41.12586 Å^3
• 极化表面积: 100.27 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: 4
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4