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

• ChemBase编号: 502410
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(onc1CC)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCc1noc(n1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-3-16-18-17(22-19-16)7-8-20-9-11-21(12-10-20)15-6-4-5-14(2)13-15/h4-6,13H,3,7-12H2,1-2H3
• InChIKey: NNUSHJPSEINULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-methylphenyl)piperazine
• IUPAC传统名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-methylphenyl)piperazine
• 别名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5348057
• LogD (pH = 7.4): 3.1911623
• Log P: 3.5671663
• 摩尔折射率: 90.0843 cm^3
• 极化性: 33.305676 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.65
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5