1-(2H3)methyl-3-phenylpiperazine

• ChemBase编号: 174222
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: C1(CN(CCN1)C)c1ccccc1
• Canonical SMILES: CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
• InChIKey: IRMBVBDXXYXPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-3-phenylpiperazine
• IUPAC传统名: 1-(^2H₃)methyl-3-phenylpiperazine
• 别名: (+/-)-3-Phenyl-1-(methyl-d3)-piperazine; 1-Methyl-3-phenylpiperazine-d3

登记号

• PubChem SID: 164230132
• PubChem CID: 46782301

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• 摩尔折射率: 55.0263 cm^3
• 极化性: 21.905684 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

详细说明

Toronto Research Chemicals - M325997

Benzyl and benzyl piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

参考文献

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1995).