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

• ChemBase编号: 407679
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(noc1C)C1CCN(Cc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C16H21N3OS/c1-12-17-16(18-20-12)13-7-9-19(10-8-13)11-14-5-3-4-6-15(14)21-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: BYRLSSRYNFPLEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6151352
• LogD (pH = 7.4): 2.406835
• Log P: 3.3212519
• 摩尔折射率: 88.837 cm^3
• 极化性: 33.440628 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: 2.28
• LOG S: -2.35
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4