ethyl 1-(3-methylpyridin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 285209
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(c2c(cncc2)C)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C14H20N2O2/c1-3-18-14(17)12-5-8-16(9-6-12)13-4-7-15-10-11(13)2/h4,7,10,12H,3,5-6,8-9H2,1-2H3
• InChIKey: NFBWHBFQYFIHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylpyridin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methylpyridin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-methylpyridin-4-yl)piperidine-4-carboxylate

登记号

• MDL号: MFCD19098756
• PubChem SID: 180670740
• PubChem CID: 56828114

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96836394
• LogD (pH = 7.4): 1.0271344
• Log P: 1.9528513
• 摩尔折射率: 71.2705 cm^3
• 极化性: 27.099508 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.919

产品相关信息

• 纯度: 95%