1-cyclohexyl-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 478962
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C(=O)c1ccco1)C1CCCCC1)C
• InChI: InChI=1S/C26H34N4O5/c1-18(2)15-27-24(32)20-16-30(19-7-4-3-5-8-19)17-21(23(20)31)25(33)28-10-12-29(13-11-28)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: XMYOBLKRTNPNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9204369
• LogD (pH = 7.4): 1.9204375
• Log P: 1.9204375
• 摩尔折射率: 131.5353 cm^3
• 极化性: 49.724384 Å^3
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.82
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5