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

• ChemBase编号: 612341
• 分子式: C18H31N3S2
• 平均质量: 353.58884
• 单一同位素质量: 353.19594001
• SMILES: s1c(ccc1CN1CCN(CC1)CCSC)CN1CCCCC1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C18H31N3S2/c1-22-14-13-19-9-11-21(12-10-19)16-18-6-5-17(23-18)15-20-7-3-2-4-8-20/h5-6H,2-4,7-16H2,1H3
• InChIKey: SGFLWXYFZHXGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.093503
• LogD (pH = 7.4): 1.2774271
• Log P: 3.391215
• 摩尔折射率: 105.1354 cm^3
• 极化性: 40.949894 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.48
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7