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

• ChemBase编号: 834890
• 分子式: C22H25FN4O4
• 平均质量: 428.4567032
• 单一同位素质量: 428.18598352
• SMILES: c1(nc(on1)CN1CCN(c2ccc(cc2)F)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O4/c1-28-18-9-8-17(20(29-2)21(18)30-3)22-24-19(31-25-22)14-26-10-12-27(13-11-26)16-6-4-15(23)5-7-16/h4-9H,10-14H2,1-3H3
• InChIKey: GMRABQUXNILCKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7446015
• LogD (pH = 7.4): 3.594575
• Log P: 3.629667
• 摩尔折射率: 126.1095 cm^3
• 极化性: 43.712105 Å^3
• 极化表面积: 73.09 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: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4