1-(2-chloroethyl)-4-phenylpiperazine dihydrochloride

• ChemBase编号: 143775
• 分子式: C12H19Cl3N2
• 平均质量: 297.65166
• 单一同位素质量: 296.06138166
• SMILES: c1ccc(cc1)N1CCN(CC1)CCCl.Cl.Cl
• Canonical SMILES: ClCCN1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H17ClN2.2ClH/c13-6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12;;/h1-5H,6-11H2;2*1H
• InChIKey: LEXVZEVKVGZKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroethyl)-4-phenylpiperazine dihydrochloride
• IUPAC传统名: 1-(2-chloroethyl)-4-phenylpiperazine dihydrochloride
• 别名: 1-(2-Chloroethyl)-4-phenylpiperazine dihydrochloride

登记号

• MDL号: MFCD13186106
• PubChem SID: 162237992
• PubChem CID: 11738055

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0757653
• LogD (pH = 7.4): 2.4450476
• Log P: 2.592899
• 摩尔折射率: 65.88 cm^3
• 极化性: 25.129883 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H19Cl3N2

详细说明

Sigma Aldrich - CBR00654

Other Notes
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