5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 412197
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H38N4O5/c1-20(2)9-10-28-26(33)22-18-30(17-21-7-5-6-8-24(21)36-4)19-23(25(22)32)27(34)31-13-11-29(12-14-31)15-16-35-3/h5-8,18-20H,9-17H2,1-4H3,(H,28,33)
• InChIKey: CMRKRNZFNSCGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.219694
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0554898
• LogD (pH = 7.4): 1.8373307
• Log P: 1.8662927
• 摩尔折射率: 139.9858 cm^3
• 极化性: 53.593517 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.65
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8