1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(thiophene-3-carbonyl)piperazine

• ChemBase编号: 542343
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cscc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C13H16N4O2S/c1-10-14-12(15-19-10)8-16-3-5-17(6-4-16)13(18)11-2-7-20-9-11/h2,7,9H,3-6,8H2,1H3
• InChIKey: MWDQBQOKLZDNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(thiophene-3-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(thiophene-3-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9959006
• LogD (pH = 7.4): 1.0113516
• Log P: 1.0115522
• 摩尔折射率: 77.2658 cm^3
• 极化性: 28.387302 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: 0.68
• LOG S: -0.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3