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

• ChemBase编号: 313479
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)Cc1onc(n1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C22H23F3N4O/c23-22(24,25)18-7-4-8-19(15-18)29-13-11-28(12-14-29)16-21-26-20(27-30-21)10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2
• InChIKey: SJAAAKYQQIZCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7424474
• LogD (pH = 7.4): 5.3167644
• Log P: 5.3322897
• 摩尔折射率: 111.0134 cm^3
• 极化性: 40.308662 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.45
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6