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

• ChemBase编号: 788680
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H31FN4O/c25-21-4-2-1-3-18(21)14-22-26-23(30-27-22)15-28-5-7-29(8-6-28)24-19-10-16-9-17(12-19)13-20(24)11-16/h1-4,16-17,19-20,24H,5-15H2
• InChIKey: ZULKPJIJNURPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2-adamantyl)-4-{[3-(2-fluorobenzyl)-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): 0.87885666
• LogD (pH = 7.4): 2.3549683
• Log P: 4.3177285
• 摩尔折射率: 115.6068 cm^3
• 极化性: 44.208633 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.04
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5