1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 743577
• 分子式: C16H28N2S2
• 平均质量: 312.53692
• 单一同位素质量: 312.16939091
• SMILES: s1c(ccc1CC(C)C)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C16H28N2S2/c1-14(2)12-15-4-5-16(20-15)13-18-8-6-17(7-9-18)10-11-19-3/h4-5,14H,6-13H2,1-3H3
• InChIKey: JARCXNWNCWLICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[(5-isobutyl-2-thienyl)methyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6975487
• LogD (pH = 7.4): 3.471386
• Log P: 4.28903
• 摩尔折射率: 93.3965 cm^3
• 极化性: 36.38949 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.31
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7