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

• ChemBase编号: 352241
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC)C(CC)C
• InChI: InChI=1S/C26H34N4O4/c1-5-11-27-25(32)21-17-30(19(3)6-2)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-20-9-7-8-10-23(20)34-4/h5,7-10,17-19H,1,6,11-16H2,2-4H3,(H,27,32)
• InChIKey: JEOIARANUHAQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3-carboxamide
• 别名: N-allyl-1-sec-butyl-5-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1973505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8271401
• LogD (pH = 7.4): 2.3177414
• Log P: 2.3295054
• 摩尔折射率: 133.3742 cm^3
• 极化性: 50.80706 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: 1.53
• LOG S: -3.94
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7