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

• ChemBase编号: 776828
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C16H22N2O2S/c1-19-14-8-16(21-3)15(20-2)7-13(14)11-18-6-4-5-12(9-17)10-18/h7-8,12H,4-6,10-11H2,1-3H3
• InChIKey: LIAJGQBZLCJCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2299368
• LogD (pH = 7.4): 2.5094519
• Log P: 2.5144842
• 摩尔折射率: 87.4932 cm^3
• 极化性: 33.77866 Å^3
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.47
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5