1-(butan-2-yl)-N-ethyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 816944
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C26H34N4O3/c1-4-20(3)30-18-22(25(32)27-5-2)24(31)23(19-30)26(33)29-16-14-28(15-17-29)13-9-12-21-10-7-6-8-11-21/h6-12,18-20H,4-5,13-17H2,1-3H3,(H,27,32)/b12-9+
• InChIKey: GSOFWUUKKCAEOY-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N-ethyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-N-ethyl-4-oxo-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.34296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.18589
• LogD (pH = 7.4): 2.7094922
• Log P: 2.7226505
• 摩尔折射率: 132.8155 cm^3
• 极化性: 50.20392 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.79
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6