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

• ChemBase编号: 695848
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(onc1CSC)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C15H25N3OS/c1-20-11-14-16-15(19-17-14)12-7-9-18(10-8-12)13-5-3-2-4-6-13/h12-13H,2-11H2,1H3
• InChIKey: NZANUZAJYLEZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC传统名: 1-cyclohexyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• 别名: 1-cyclohexyl-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): -0.21517637
• LogD (pH = 7.4): 1.3148144
• Log P: 3.1860514
• 摩尔折射率: 84.9599 cm^3
• 极化性: 32.428654 Å^3
• 极化表面积: 42.16 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: 3.07
• LOG S: -2.97
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4