2-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

• ChemBase编号: 323952
• 分子式: C16H20F2N4
• 平均质量: 306.3536064
• 单一同位素质量: 306.1656031
• SMILES: n1(c2c(cc(cc2)F)F)c(ncn1)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCc1ncnn1c1ccc(cc1F)F
• InChI: InChI=1S/C16H20F2N4/c1-21-9-3-2-4-13(21)6-8-16-19-11-20-22(16)15-7-5-12(17)10-14(15)18/h5,7,10-11,13H,2-4,6,8-9H2,1H3
• InChIKey: WRNUPVWLUOWZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine
• IUPAC传统名: 2-{2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]ethyl}-1-methylpiperidine
• 别名: 2-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15266675
• LogD (pH = 7.4): 1.3756849
• Log P: 3.1083188
• 摩尔折射率: 83.1629 cm^3
• 极化性: 31.312037 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4