1-(3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 508465
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: n1c(onc1CSC)C1CN(C(=O)C)CCC1
• Canonical SMILES: CSCc1noc(n1)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C11H17N3O2S/c1-8(15)14-5-3-4-9(6-14)11-12-10(7-17-2)13-16-11/h9H,3-7H2,1-2H3
• InChIKey: UTTXPWGWOXXNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9485664
• LogD (pH = 7.4): 0.94856644
• Log P: 0.94856644
• 摩尔折射率: 68.0629 cm^3
• 极化性: 25.605612 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3