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

• ChemBase编号: 669452
• 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)NCCCC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-5-6-11-27-25(32)21-17-30(19(2)3)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-20-9-7-8-10-23(20)34-4/h7-10,17-19H,5-6,11-16H2,1-4H3,(H,27,32)
• InChIKey: VFMOQMIIWRDILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-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-butyl-1-isopropyl-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: N-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: 15.373975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8972669
• LogD (pH = 7.4): 2.3878684
• Log P: 2.3996322
• 摩尔折射率: 133.5611 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.58
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5