1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 439312
• 分子式: C16H25ClN2O2S
• 平均质量: 344.8999
• 单一同位素质量: 344.13252673
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C16H25ClN2O2S/c1-20-15-10-13(14(17)11-16(15)21-2)12-19-6-4-18(5-7-19)8-9-22-3/h10-11H,4-9,12H2,1-3H3
• InChIKey: DQTDOGDNZGHHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-(2-chloro-4,5-dimethoxybenzyl)-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27332586
• LogD (pH = 7.4): 2.0458498
• Log P: 2.8428335
• 摩尔折射率: 95.5079 cm^3
• 极化性: 37.344467 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.79
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7