2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 96695
• 分子式: C12H11Cl2F3N2O
• 平均质量: 327.1297496
• 单一同位素质量: 326.020053
• SMILES: N1(C(=O)c2cc(nc(c2)Cl)Cl)CCC(C(F)(F)F)CC1
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C12H11Cl2F3N2O/c13-9-5-7(6-10(14)18-9)11(20)19-3-1-8(2-4-19)12(15,16)17/h5-6,8H,1-4H2
• InChIKey: RRKWNKOTEBMXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine
• 别名: (2,6-dichloro-4-pyridyl)[4-(trifluoromethyl)piperidino]methanone

登记号

• MDL号: MFCD00221341
• PubChem SID: 162083344
• PubChem CID: 2781930

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1166885
• LogD (pH = 7.4): 3.116689
• Log P: 3.116689
• 摩尔折射率: 72.0536 cm^3
• 极化性: 26.067217 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true