1-(2,6-dimethylpyridin-4-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase编号: 529234
• 分子式: C21H22F3N5O
• 平均质量: 417.4274896
• 单一同位素质量: 417.17764501
• SMILES: n1c(noc1CN1CCN(c2cc(nc(c2)C)C)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cc(C)nc(c1)C)(F)F
• InChI: InChI=1S/C21H22F3N5O/c1-14-11-18(12-15(2)25-14)29-9-7-28(8-10-29)13-19-26-20(27-30-19)16-3-5-17(6-4-16)21(22,23)24/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: UMXSSYGBKFUVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): 1.2005447
• LogD (pH = 7.4): 2.4151936
• Log P: 4.116961
• 摩尔折射率: 119.5033 cm^3
• 极化性: 40.104523 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4