1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 614053
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C17H28N2OS/c1-14-11-15(2)17(20-3)16(12-14)13-19-7-5-18(6-8-19)9-10-21-4/h11-12H,5-10,13H2,1-4H3
• InChIKey: WBJMYASSJYRFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-(2-methoxy-3,5-dimethylbenzyl)-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.736261
• LogD (pH = 7.4): 2.5098488
• Log P: 3.423303
• 摩尔折射率: 94.3223 cm^3
• 极化性: 36.51022 Å^3
• 极化表面积: 15.71 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: 2.62
• LOG S: -2.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6