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

• ChemBase编号: 436403
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H37N3O5/c1-4-33-25(32)21-11-7-10-14-28(21)24(31)20-17-26(15-18(2)3)16-19(22(20)29)23(30)27-12-8-5-6-9-13-27/h16-18,21H,4-15H2,1-3H3
• InChIKey: LPFGNIZLJRYYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6943493
• LogD (pH = 7.4): 2.6943505
• Log P: 2.6943505
• 摩尔折射率: 126.2677 cm^3
• 极化性: 48.531635 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 1.1
• LOG S: -4.98
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 4