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

• ChemBase编号: 851664
• 分子式: C21H20F4N4O
• 平均质量: 420.4033128
• 单一同位素质量: 420.15732416
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F4N4O/c22-18-7-2-1-4-15(18)12-19-26-20(30-27-19)14-28-8-10-29(11-9-28)17-6-3-5-16(13-17)21(23,24)25/h1-7,13H,8-12,14H2
• InChIKey: NZFROHPVJWYMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[3-(2-fluorobenzyl)-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): 4.494344
• LogD (pH = 7.4): 5.044654
• Log P: 5.059021
• 摩尔折射率: 106.6288 cm^3
• 极化性: 38.33112 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.02
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5