N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 638798
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C(=O)N
• InChI: InChI=1S/C24H26N4O3/c1-14-5-7-19-17(10-14)18(12-22(29)26-19)24(31)27-20-11-16(23(25)30)6-8-21(20)28-9-3-4-15(2)13-28/h5-8,10-12,15H,3-4,9,13H2,1-2H3,(H2,25,30)(H,26,29)(H,27,31)
• InChIKey: QKTPFJKCXZZKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2084746
• LogD (pH = 7.4): 3.2099562
• Log P: 3.209976
• 摩尔折射率: 124.7175 cm^3
• 极化性: 44.836105 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.77
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4