N,N-dimethyl-3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide

• ChemBase编号: 705288
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(onc1CSC)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CSCc1noc(n1)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C12H20N4O2S/c1-15(2)12(17)16-6-4-5-9(7-16)11-13-10(8-19-3)14-18-11/h9H,4-8H2,1-3H3
• InChIKey: NJZBLAJXMNEXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Log P: 1.1492482
• 摩尔折射率: 76.533 cm^3
• 极化性: 28.591543 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1492481
• LogD (pH = 7.4): 1.1492482

Provided by Chembridge

• Log P: 0.93
• LOG S: -2.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0