1-(pyridin-3-ylmethyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase编号: 362362
• 分子式: C20H20F3N5O
• 平均质量: 403.4009096
• 单一同位素质量: 403.16199495
• SMILES: n1c(noc1CN1CCN(Cc2cnccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C20H20F3N5O/c21-20(22,23)17-5-3-16(4-6-17)19-25-18(29-26-19)14-28-10-8-27(9-11-28)13-15-2-1-7-24-12-15/h1-7,12H,8-11,13-14H2
• InChIKey: FJIJMGUROCNJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(3-pyridinylmethyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9021333
• LogD (pH = 7.4): 3.290033
• Log P: 3.4450822
• 摩尔折射率: 114.4344 cm^3
• 极化性: 38.78929 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.23
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5