methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

• ChemBase编号: 100665
• 分子式: C14H14F3N3O6
• 平均质量: 377.2726696
• 单一同位素质量: 377.08346984
• SMILES: N1(c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H14F3N3O6/c1-26-13(21)8-2-4-18(5-3-8)12-10(19(22)23)6-9(14(15,16)17)7-11(12)20(24)25/h6-8H,2-5H2,1H3
• InChIKey: KBYFODCBXYUVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• 别名: Methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate 97%

登记号

• MDL号: MFCD00664468
• PubChem SID: 162086577
• PubChem CID: 2775366

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0581112
• LogD (pH = 7.4): 3.0581112
• Log P: 3.0581112
• 摩尔折射率: 84.2607 cm^3
• 极化性: 29.759119 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100-102°C

安全信息

• 保存注意事项: Irritant