ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate

• ChemBase编号: 86247
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: O=C(C1C(c2cnccc2)CC=CC1)OCC
• Canonical SMILES: CCOC(=O)C1CC=CCC1c1cccnc1
• InChI: InChI=1S/C14H17NO2/c1-2-17-14(16)13-8-4-3-7-12(13)11-6-5-9-15-10-11/h3-6,9-10,12-13H,2,7-8H2,1H3
• InChIKey: ATAHZGDGVWUBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate
• IUPAC传统名: ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate
• 别名: ethyl 6-(3-pyridyl)cyclohex-3-ene-1-carboxylate

登记号

• MDL号: MFCD00817023
• PubChem SID: 162073363
• PubChem CID: 2798128

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1476946
• LogD (pH = 7.4): 2.2328548
• Log P: 2.2340875
• 摩尔折射率: 66.9669 cm^3
• 极化性: 25.793976 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true