N-tert-butyl-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 335294
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(2)30-16-20(24(32)27-26(3,4)5)23(31)21(17-30)25(33)29-13-11-28(12-14-29)15-19-9-7-8-10-22(19)34-6/h7-10,16-18H,11-15H2,1-6H3,(H,27,32)
• InChIKey: FNSSFXJVMLVJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6273274
• LogD (pH = 7.4): 2.117929
• Log P: 2.1296928
• 摩尔折射率: 133.4931 cm^3
• 极化性: 51.049896 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.35
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5