1,4-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase编号: 412390
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1CC1N(CCN(C1)C)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H20N4O/c1-18-8-9-19(2)13(11-18)10-14-16-15(17-20-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: AEVNSFRXEFATKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1,4-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1,4-dimethyl-2-[(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): -0.28060767
• LogD (pH = 7.4): 1.5079931
• Log P: 2.3261755
• 摩尔折射率: 90.3746 cm^3
• 极化性: 30.851873 Å^3
• 极化表面积: 45.4 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: 0.55
• LOG S: -0.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3