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

• ChemBase编号: 602902
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H34N4O4/c1-5-26-24(31)21-16-28(14-18(2)3)17-22(23(21)30)25(32)29-11-9-27(10-12-29)15-19-7-6-8-20(13-19)33-4/h6-8,13,16-18H,5,9-12,14-15H2,1-4H3,(H,26,31)
• InChIKey: OVURYKAPBRSLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3430605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3034809
• LogD (pH = 7.4): 1.8874472
• Log P: 1.9034613
• 摩尔折射率: 129.0129 cm^3
• 极化性: 49.21029 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.56
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5