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

• ChemBase编号: 837496
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)OC)C(CC)C
• InChI: InChI=1S/C26H34N4O4/c1-5-10-27-25(32)22-17-30(19(3)6-2)18-23(24(22)31)26(33)29-13-11-28(12-14-29)16-20-8-7-9-21(15-20)34-4/h5,7-9,15,17-19H,1,6,10-14,16H2,2-4H3,(H,27,32)
• InChIKey: ZELSCOQLLWROLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-[(3-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-(3-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): 1.7295249
• LogD (pH = 7.4): 2.3134913
• Log P: 2.3295054
• 摩尔折射率: 133.3742 cm^3
• 极化性: 50.80685 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: -3.78
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7