1-(cyclohexylmethyl)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 596783
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C26H34N4O5/c1-18(2)27-24(32)20-16-28(15-19-7-4-3-5-8-19)17-21(23(20)31)25(33)29-10-12-30(13-11-29)26(34)22-9-6-14-35-22/h6,9,14,16-19H,3-5,7-8,10-13,15H2,1-2H3,(H,27,32)
• InChIKey: FYMQSTGDJTUCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-N-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.83

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.32958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7645295
• LogD (pH = 7.4): 1.76453
• Log P: 1.76453
• 摩尔折射率: 131.6893 cm^3
• 极化性: 49.724384 Å^3
• 极化表面积: 103.17 Å^2