2-ethyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazine

• ChemBase编号: 552704
• 分子式: C17H28N2S
• 平均质量: 292.48262
• 单一同位素质量: 292.19731991
• SMILES: N1(C(CN(Cc2c(SC)cccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccccc1SC
• InChI: InChI=1S/C17H28N2S/c1-5-16-13-18(10-11-19(16)14(2)3)12-15-8-6-7-9-17(15)20-4/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: HFJMLHHOZRHOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-{[2-(methylsulfanyl)phenyl]methyl}piperazine
• 别名: 2-ethyl-1-isopropyl-4-[2-(methylthio)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.78189963
• LogD (pH = 7.4): 2.2277107
• Log P: 4.10246
• 摩尔折射率: 91.5199 cm^3
• 极化性: 36.010918 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.15
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5