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

• ChemBase编号: 436226
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)Cc1onc(n1)COc1ccccc1)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)16-5-4-6-17(13-16)28-11-9-27(10-12-28)14-20-25-19(26-30-20)15-29-18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
• InChIKey: CLJSOYFWPIOQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.109018
• LogD (pH = 7.4): 4.582973
• Log P: 4.5940723
• 摩尔折射率: 107.6526 cm^3
• 极化性: 39.35804 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.33
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6