4-{4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 587313
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1(C(=O)CN(Cc2nc(on2)CC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H17N5O2/c1-2-15-18-14(19-23-15)10-20-7-8-21(16(22)11-20)13-5-3-12(9-17)4-6-13/h3-6H,2,7-8,10-11H2,1H3
• InChIKey: ZKPHQRNIMFQZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.52749
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5851362
• LogD (pH = 7.4): 1.5880398
• Log P: 1.588077
• 摩尔折射率: 85.0255 cm^3
• 极化性: 31.698996 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4