4-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 691790
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: N#CC1(CCN(Cc2cc(SC)ccc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C15H20N2S/c1-15(12-16)6-8-17(9-7-15)11-13-4-3-5-14(10-13)18-2/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: WUDPVOAWWZVXDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9140113
• LogD (pH = 7.4): 2.6535015
• Log P: 3.2299335
• 摩尔折射率: 79.2218 cm^3
• 极化性: 30.60257 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.58
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3