1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(3-{1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-yl}propyl)piperidine

• ChemBase编号: 95540
• 分子式: C27H28F6N6O8
• 平均质量: 678.5370392
• 单一同位素质量: 678.18728121
• SMILES: [N+](=O)(c1cc(cc(c1N1CCC(CC1)CCCC1CCN(c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: FC(c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N1CCC(CC1)CCCC1CCN(CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C27H28F6N6O8/c28-26(29,30)18-12-20(36(40)41)24(21(13-18)37(42)43)34-8-4-16(5-9-34)2-1-3-17-6-10-35(11-7-17)25-22(38(44)45)14-19(27(31,32)33)15-23(25)39(46)47/h12-17H,1-11H2
• InChIKey: MCPYWEANRVMFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(3-{1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-yl}propyl)piperidine
• IUPAC传统名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(3-{1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-yl}propyl)piperidine
• 别名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(3-{1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-piperidyl}propyl)piperidine

登记号

• MDL号: MFCD00119393
• PubChem SID: 162082189
• PubChem CID: 2779954

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 7.9338264
• LogD (pH = 7.4): 7.9338264
• Log P: 7.9338264
• 摩尔折射率: 158.3994 cm^3
• 极化性: 55.056858 Å^3
• 极化表面积: 189.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false