2,4,7-trinitro-5-(piperidine-1-carbonyl)-9H-fluoren-9-one

• ChemBase编号: 79890
• 分子式: C19H14N4O8
• 平均质量: 426.33646
• 单一同位素质量: 426.08116343
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C19H14N4O8/c24-18-12-6-10(21(26)27)8-14(19(25)20-4-2-1-3-5-20)16(12)17-13(18)7-11(22(28)29)9-15(17)23(30)31/h6-9H,1-5H2
• InChIKey: XQGJLHAKPQGERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,7-trinitro-5-(piperidine-1-carbonyl)-9H-fluoren-9-one
• IUPAC传统名: 2,4,7-trinitro-5-(piperidine-1-carbonyl)fluoren-9-one
• 别名: 2,4,7-trinitro-5-(piperidinocarbonyl)-9H-fluoren-9-one

登记号

• MDL号: MFCD00218524
• PubChem SID: 162044653
• PubChem CID: 2775579

理论计算性质

• Acid pKa: 18.470701
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.074889
• LogD (pH = 7.4): 3.0748894
• Log P: 3.0748894
• 摩尔折射率: 108.6996 cm^3
• 极化性: 39.697315 Å^3
• 极化表面积: 174.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true