3-methyl-1-phenylpiperazine hydrochloride

• ChemBase编号: 144154
• 分子式: C11H17ClN2
• 平均质量: 212.71908
• 单一同位素质量: 212.10802623
• SMILES: CC1CN(CCN1)c1ccccc1.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccccc1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c1-10-9-13(8-7-12-10)11-5-3-2-4-6-11;/h2-6,10,12H,7-9H2,1H3;1H
• InChIKey: JRDSJYMUTUZVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenylpiperazine hydrochloride
• IUPAC传统名: 3-methyl-1-phenylpiperazine hydrochloride
• 别名: 3-Methyl-1-phenylpiperazine hydrochloride

登记号

• MDL号: MFCD13186043
• PubChem SID: 162238371
• PubChem CID: 47000589

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.079709
• LogD (pH = 7.4): 0.38618195
• Log P: 1.9619364
• 摩尔折射率: 55.6608 cm^3
• 极化性: 21.505178 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H17ClN2

详细说明

Sigma Aldrich - CBR00746

Other Notes
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