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

• ChemBase编号: 826452
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C28H40N4O4/c1-20(2)9-10-31-18-24(27(34)29-16-21(3)4)26(33)25(19-31)28(35)32-13-11-30(12-14-32)17-22-7-6-8-23(15-22)36-5/h6-8,15,18-21H,9-14,16-17H2,1-5H3,(H,29,34)
• InChIKey: CGYNCDPZHPIMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.557591
• LogD (pH = 7.4): 3.1415575
• Log P: 3.1575716
• 摩尔折射率: 142.6865 cm^3
• 极化性: 54.72986 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.11
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7