3-(1-methyl-1H-imidazol-2-yl)-1-(3,3,4,4-tetrafluorobutyl)piperidine

• ChemBase编号: 856280
• 分子式: C13H19F4N3
• 平均质量: 293.3036728
• 单一同位素质量: 293.1515105
• SMILES: c1(C2CN(CCC(C(F)F)(F)F)CCC2)n(ccn1)C
• Canonical SMILES: FC(C(CCN1CCCC(C1)c1nccn1C)(F)F)F
• InChI: InChI=1S/C13H19F4N3/c1-19-8-5-18-11(19)10-3-2-6-20(9-10)7-4-13(16,17)12(14)15/h5,8,10,12H,2-4,6-7,9H2,1H3
• InChIKey: HOKGVTQSOWWBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-(3,3,4,4-tetrafluorobutyl)piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-(3,3,4,4-tetrafluorobutyl)piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-(3,3,4,4-tetrafluorobutyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7687471
• LogD (pH = 7.4): 1.3291559
• Log P: 2.2813315
• 摩尔折射率: 67.6027 cm^3
• 极化性: 25.299347 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5