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

• ChemBase编号: 840033
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1CN1CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-18-8-10-19(11-9-18)12-14-16-15(17-20-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
• InChIKey: RZORBVKDIJYNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-ethyl-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): 0.15168652
• LogD (pH = 7.4): 1.8867242
• Log P: 2.4244688
• 摩尔折射率: 90.7536 cm^3
• 极化性: 30.931122 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4