ethyl 4-[5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 384252
• 分子式: C25H38N4O5
• 平均质量: 474.59302
• 单一同位素质量: 474.28422034
• SMILES: c1(c(=O)c(C(=O)NC2CCN(C(=O)OCC)CC2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H38N4O5/c1-4-34-25(33)29-13-9-19(10-14-29)26-23(31)20-16-27(15-18(2)3)17-21(22(20)30)24(32)28-11-7-5-6-8-12-28/h16-19H,4-15H2,1-3H3,(H,26,31)
• InChIKey: LLIDNFGWLLKWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.257553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.657465
• LogD (pH = 7.4): 1.6574663
• Log P: 1.6574663
• 摩尔折射率: 129.9759 cm^3
• 极化性: 49.68135 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -6.07
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4