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

• ChemBase编号: 740381
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H25FN4O2/c23-19-6-4-5-18(15-19)16-21-24-22(29-25-21)17-27-11-9-26(10-12-27)13-14-28-20-7-2-1-3-8-20/h1-8,15H,9-14,16-17H2
• InChIKey: AAZHACHZVJEHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9997042
• LogD (pH = 7.4): 3.5370352
• Log P: 3.7830765
• 摩尔折射率: 110.7088 cm^3
• 极化性: 41.93606 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8