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

• ChemBase编号: 713701
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(noc(c1)C)C1N(Cc2ccc(SC)cc2)CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H22N2OS/c1-13-11-16(18-20-13)17-5-3-4-10-19(17)12-14-6-8-15(21-2)9-7-14/h6-9,11,17H,3-5,10,12H2,1-2H3
• InChIKey: GZOOUYLLKSEBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[4-(methylthio)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4737594
• LogD (pH = 7.4): 3.8320289
• Log P: 3.9752338
• 摩尔折射率: 89.929 cm^3
• 极化性: 34.397396 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.96
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4