1-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 414235
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H18N4O2/c1-12(20)19-9-7-18(8-10-19)11-14-16-15(17-21-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
• InChIKey: CPBWTLZDXFGVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-[(3-phenyl-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): 1.0846201
• LogD (pH = 7.4): 1.3822743
• Log P: 1.3877615
• 摩尔折射率: 90.2762 cm^3
• 极化性: 30.61352 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3