(4E)-2,2,5,9-tetramethyldeca-4,8-dien-1-yl 2-(piperidin-1-yl)acetate

• ChemBase编号: 188541
• 分子式: C21H37NO2
• 平均质量: 335.52398
• 单一同位素质量: 335.28242943
• SMILES: N1(CC(=O)OCC(C/C=C(/CCC=C(C)C)\C)(C)C)CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)OCC(C/C=C(/CCC=C(C)C)\C)(C)C
• InChI: InChI=1S/C21H37NO2/c1-18(2)10-9-11-19(3)12-13-21(4,5)17-24-20(23)16-22-14-7-6-8-15-22/h10,12H,6-9,11,13-17H2,1-5H3/b19-12+
• InChIKey: LGQICUOOAOYGCS-XDHOZWIPSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-2,2,5,9-tetramethyldeca-4,8-dien-1-yl 2-(piperidin-1-yl)acetate
• IUPAC传统名: (4E)-2,2,5,9-tetramethyldeca-4,8-dien-1-yl 2-(piperidin-1-yl)acetate

登记号

• PubChem SID: 164244451
• PubChem CID: 1781182

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9391158
• LogD (pH = 7.4): 5.0829396
• Log P: 5.1615767
• 摩尔折射率: 104.1303 cm^3
• 极化性: 40.512268 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Cys-Trans Isomers
• 分类: Rare Derivatives of Natural Compounds