5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-(cyclohexylmethyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 582906
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C28H36N4O4/c1-3-29-27(35)24-18-30(17-21-7-5-4-6-8-21)19-25(26(24)34)28(36)32-15-13-31(14-16-32)23-11-9-22(10-12-23)20(2)33/h9-12,18-19,21H,3-8,13-17H2,1-2H3,(H,29,35)
• InChIKey: NRDCFDZVFOTRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-(cyclohexylmethyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-(cyclohexylmethyl)-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(4-acetylphenyl)-1-piperazinyl]carbonyl}-1-(cyclohexylmethyl)-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.334187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6553056
• LogD (pH = 7.4): 2.655406
• Log P: 2.6554072
• 摩尔折射率: 140.8392 cm^3
• 极化性: 53.001373 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.03
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 6