2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 841297
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C24H34N4O4S/c1-3-21-23(22(29)17-18(2)28(21)16-15-27-13-5-4-6-14-27)24(30)26-12-11-19-7-9-20(10-8-19)33(25,31)32/h7-10,17H,3-6,11-16H2,1-2H3,(H,26,30)(H2,25,31,32)
• InChIKey: IKLUIAGBUGWGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.228091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5787982
• LogD (pH = 7.4): 1.1946924
• Log P: 2.0756197
• 摩尔折射率: 133.5531 cm^3
• 极化性: 50.762615 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.5
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 8