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

• ChemBase编号: 583492
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)F)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClFN4O/c20-15-3-1-14(2-4-15)19-22-18(26-23-19)13-24-9-11-25(12-10-24)17-7-5-16(21)6-8-17/h1-8H,9-13H2
• InChIKey: UVGRUWBLOCIKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8389187
• LogD (pH = 7.4): 4.74149
• Log P: 4.782108
• 摩尔折射率: 111.5247 cm^3
• 极化性: 37.99644 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.17
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4