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

• ChemBase编号: 407107
• 分子式: C23H27FN4O4
• 平均质量: 442.4832832
• 单一同位素质量: 442.20163358
• SMILES: c1(nc(on1)CN1CCN(Cc2cc(F)ccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H27FN4O4/c1-29-19-8-7-18(21(30-2)22(19)31-3)23-25-20(32-26-23)15-28-11-9-27(10-12-28)14-16-5-4-6-17(24)13-16/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: WHRMGGZPGZBBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-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): 1.8865553
• LogD (pH = 7.4): 3.2245622
• Log P: 3.3592439
• 摩尔折射率: 130.2236 cm^3
• 极化性: 45.919163 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.87
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5