3,5-diethyl 4-(4-chloro-3-nitrophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

• ChemBase编号: 96019
• 分子式: C19H19ClF6N2O8
• 平均质量: 552.8061792
• 单一同位素质量: 552.07341258
• SMILES: N1C(C(F)(F)F)(O)C(C(c2ccc(c(c2)[N+](=O)[O-])Cl)C(C1(C(F)(F)F)O)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(c2ccc(c(c2)[N+](=O)[O-])Cl)C(C(=O)OCC)C(NC1(O)C(F)(F)F)(O)C(F)(F)F
• InChI: InChI=1S/C19H19ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-32H,3-4H2,1-2H3
• InChIKey: RDMUJVWEBOAMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 4-(4-chloro-3-nitrophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 4-(4-chloro-3-nitrophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
• 别名: diethyl 4-(4-chloro-3-nitrophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate

登记号

• MDL号: MFCD01570723
• PubChem SID: 162082668
• PubChem CID: 2780837

理论计算性质

• Acid pKa: 9.134611
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.268739
• LogD (pH = 7.4): 4.2687383
• Log P: 4.035406
• 摩尔折射率: 107.9909 cm^3
• 极化性: 41.182835 Å^3
• 极化表面积: 150.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false