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

• ChemBase编号: 693014
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: n1c(onc1CSC)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C14H21N3O2S/c1-20-9-12-15-13(19-16-12)10-5-7-17(8-6-10)14(18)11-3-2-4-11/h10-11H,2-9H2,1H3
• InChIKey: JTNAXAZDNJBHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-{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): 1.9380627
• LogD (pH = 7.4): 1.9380631
• Log P: 1.9380631
• 摩尔折射率: 80.2171 cm^3
• 极化性: 30.384655 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: 1.35
• LOG S: -2.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4