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

• ChemBase编号: 477788
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCN(CC1)CCOc1ccccc1)(F)F
• InChI: InChI=1S/C23H25F3N4O2/c24-23(25,26)19-6-4-5-18(15-19)16-21-27-22(32-28-21)17-30-11-9-29(10-12-30)13-14-31-20-7-2-1-3-8-20/h1-8,15H,9-14,16-17H2
• InChIKey: ZVWSHMINVALWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(2-phenoxyethyl)-4-({3-[3-(trifluoromethyl)benzyl]-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): 2.730803
• LogD (pH = 7.4): 4.2682753
• Log P: 4.5144296
• 摩尔折射率: 116.4661 cm^3
• 极化性: 43.295864 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.45
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8