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

• ChemBase编号: 828859
• 分子式: C21H20F4N4O
• 平均质量: 420.4033128
• 单一同位素质量: 420.15732416
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F4N4O/c22-17-4-6-18(7-5-17)29-10-8-28(9-11-29)14-20-26-19(27-30-20)13-15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13-14H2
• InChIKey: HSESXRRHRCDPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.48638
• LogD (pH = 7.4): 5.0442944
• Log P: 5.059021
• 摩尔折射率: 106.6288 cm^3
• 极化性: 38.329544 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: 3.7
• LOG S: -5.13
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5