1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase编号: 24206
• 分子式: C17H28Cl2N2O2
• 平均质量: 363.32242
• 单一同位素质量: 362.15278351
• SMILES: c1(c(cc(cc1)C)CC=C)OCC(CN1CCNCC1)O.Cl.Cl
• Canonical SMILES: C=CCc1cc(C)ccc1OCC(CN1CCNCC1)O.Cl.Cl
• InChI: InChI=1S/C17H26N2O2.2ClH/c1-3-4-15-11-14(2)5-6-17(15)21-13-16(20)12-19-9-7-18-8-10-19;;/h3,5-6,11,16,18,20H,1,4,7-10,12-13H2,2H3;2*1H
• InChIKey: ZQYNTICNLCLXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC传统名: 1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• 别名: 1-(2-Allyl-4-methyl-phenoxy)-3-piperazin-1-yl-propan-2-ol dihydrochloride

登记号

• MDL号: MFCD09997692
• PubChem SID: 160987513
• PubChem CID: 46736011

理论计算性质

• Acid pKa: 14.0789175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8874398
• LogD (pH = 7.4): 0.44164738
• Log P: 2.279948
• 摩尔折射率: 86.5867 cm^3
• 极化性: 33.894257 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 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