1-[(2,3-dichloro-4-methylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 697095
• 分子式: C15H22Cl2N2S
• 平均质量: 333.31958
• 单一同位素质量: 332.08807507
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C15H22Cl2N2S/c1-12-3-4-13(15(17)14(12)16)11-19-7-5-18(6-8-19)9-10-20-2/h3-4H,5-11H2,1-2H3
• InChIKey: ABOHLZBCNLVZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dichloro-4-methylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(2,3-dichloro-4-methylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-(2,3-dichloro-4-methylbenzyl)-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): 1.6993219
• LogD (pH = 7.4): 3.4721472
• Log P: 4.275642
• 摩尔折射率: 92.4275 cm^3
• 极化性: 35.967052 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: -3.45
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5