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

• ChemBase编号: 485284
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: n1c(onc1CSC)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CSCc1noc(n1)C1CCCN(C1)C(=O)CC
• InChI: InChI=1S/C12H19N3O2S/c1-3-11(16)15-6-4-5-9(7-15)12-13-10(8-18-2)14-17-12/h9H,3-8H2,1-2H3
• InChIKey: DGTUNLXZAJJHKK-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)propan-1-one
• IUPAC传统名: 1-(3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5975362
• LogD (pH = 7.4): 1.5975363
• Log P: 1.5975363
• 摩尔折射率: 72.6898 cm^3
• 极化性: 27.436253 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.02
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4