1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase编号: 173383
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: N1(CCNCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: VTEOTZPEMDQENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• 别名: 1-[(3-Methylphenyl)methyl]piperazine-d8; 1-(m-Methylbenzyl)piperazine-d8; N-(m-Methylbenzyl)piperazine-d8; NSC 30681-d8; 1-(3-Methylbenzyl)piperazine-d8

登记号

• PubChem SID: 164229293
• PubChem CID: 46782195

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3949748
• LogD (pH = 7.4): -0.040217288
• Log P: 1.8921356
• 摩尔折射率: 60.3973 cm^3
• 极化性: 23.672049 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

详细说明

Toronto Research Chemicals - M292852

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).