ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate

• ChemBase编号: 119174
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: C(=C\1/CC(N(CC1C)C)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\1/CC(C)N(CC1C)C)/C#N
• InChI: InChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/b12-11-
• InChIKey: BDKQNXZHEKKITA-QXMHVHEDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate
• IUPAC传统名: ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate
• 别名: (Z)-ethyl 2-cyano-2-(1,2,5-trimethylpiperidin-4-ylidene)acetate

登记号

• PubChem SID: 162107787
• PubChem CID: 16394493

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8279862
• LogD (pH = 7.4): 0.94420993
• Log P: 1.7354891
• 摩尔折射率: 67.2335 cm^3
• 极化性: 25.839064 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true