1-benzyl(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase编号: 161904
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: N1(CCNCC1)Cc1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
• InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC传统名: 1-benzyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• 别名: 1-(Phenylmethyl)piperazine-d8 Hydrochloride; 1-Benzylpiperazine-d8 Dihydrochloride; N-Benzylpiperazine-d8 Dihydrochloride

登记号

• PubChem SID: 162256039
• PubChem CID: 46780782

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9155949
• LogD (pH = 7.4): -0.56014395
• Log P: 1.3787142
• 摩尔折射率: 55.3561 cm^3
• 极化性: 21.906359 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 234-236°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - B288612

Controlled susbtancePiperazine 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

• Bannwarth, W., et al.: Bioorg. Med. Chem., Lett., 6, 1525 (1996)
• Greenwald, R., et al.: J. Med. Chem., 43, 475 (1996)
• Wills, A., et al.: Curr. Opin. Chem. Biol., 7, 346 (1996)
• Heidler, P., et al.: Bioorg. Med. Chem., 13, 585 (1996)