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

• ChemBase编号: 434844
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC2)CCSC)cc1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H26N2OS/c1-16-3-8-19(22-16)18-6-4-17(5-7-18)15-21-11-9-20(10-12-21)13-14-23-2/h3-8H,9-15H2,1-2H3
• InChIKey: FICNUOZYTNGSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[4-(5-methyl-2-furyl)benzyl]-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): 0.6969143
• LogD (pH = 7.4): 2.4655983
• Log P: 3.4611647
• 摩尔折射率: 100.4535 cm^3
• 极化性: 40.08869 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.43
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6