methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 192417
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(cn(c(=O)cc1)CCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)CCN1CCCCC1
• InChI: InChI=1S/C14H20N2O3/c1-19-14(18)12-5-6-13(17)16(11-12)10-9-15-7-3-2-4-8-15/h5-6,11H,2-4,7-10H2,1H3
• InChIKey: CCPUFSRSQSLFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 6-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxylate

登记号

• PubChem SID: 164248327
• PubChem CID: 906185

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8824726
• LogD (pH = 7.4): -0.11937596
• Log P: 0.92382985
• 摩尔折射率: 73.8714 cm^3
• 极化性: 28.087519 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds