1-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperazine dihydrochloride

• ChemBase编号: 23980
• 分子式: C16H28Cl2N2O
• 平均质量: 335.31232
• 单一同位素质量: 334.15786889
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCN1CCNCC1)C(C)C.Cl.Cl
• InChI: InChI=1S/C16H26N2O.2ClH/c1-13(2)15-5-4-14(3)12-16(15)19-11-10-18-8-6-17-7-9-18;;/h4-5,12-13,17H,6-11H2,1-3H3;2*1H
• InChIKey: LEGWHYXHDQFHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperazine dihydrochloride
• IUPAC传统名: 1-[2-(2-isopropyl-5-methylphenoxy)ethyl]piperazine dihydrochloride
• 别名: 1-[2-(2-Isopropyl-5-methyl-phenoxy)-ethyl]-piperazine dihydrochloride

登记号

• MDL号: MFCD09997574
• PubChem SID: 160987287
• PubChem CID: 46735911

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11033523
• LogD (pH = 7.4): 1.2186376
• Log P: 3.0567212
• 摩尔折射率: 80.5277 cm^3
• 极化性: 31.616219 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false