1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride

• ChemBase编号: 143889
• 分子式: C13H22Cl2N2O
• 平均质量: 293.23258
• 单一同位素质量: 292.11091869
• SMILES: CC1(CNCCN1c1cccc(c1)OC)C.Cl.Cl
• Canonical SMILES: COc1cccc(c1)N1CCNCC1(C)C.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-13(2)10-14-7-8-15(13)11-5-4-6-12(9-11)16-3;;/h4-6,9,14H,7-8,10H2,1-3H3;2*1H
• InChIKey: IBEHTDAJLCWZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride
• IUPAC传统名: 1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride
• 别名: 1-(3-Methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride

登记号

• MDL号: MFCD13186168
• PubChem SID: 162238106
• PubChem CID: 47000693

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0109789
• LogD (pH = 7.4): 0.35107967
• Log P: 2.0848417
• 摩尔折射率: 66.7622 cm^3
• 极化性: 25.84113 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H22Cl2N2O

详细说明

Sigma Aldrich - CBR00636

Other Notes
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