1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-2H8)piperazine hydrochloride

• ChemBase编号: 179120
• 分子式: C11H14ClF3N2
• 平均质量: 266.6904696
• 单一同位素质量: 266.0797608
• SMILES: N1(CCNCC1)c1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H
• InChIKey: DGNLGWJZZZOYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• IUPAC传统名: 1-[3-(trifluoromethyl)phenyl](2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• 别名: 1-(3-Trifluoromethylphenyl)piperazine-d8 Hydrochloride; N-[3-(Trifluoromethyl)phenyl]piperazine-d8 Hydrochloride; TFMPP-d8 Hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine-d8 Hydrochloride

登记号

• PubChem SID: 164235030
• PubChem CID: 46783180

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5778066
• LogD (pH = 7.4): 0.94479597
• Log P: 2.42321
• 摩尔折射率: 57.2157 cm^3
• 极化性: 20.698269 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: Methanol; Water
• 外观: White Solid
• 熔点: 232-234°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T793502

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

• Glass, J., et al.: Brain Res., 638, 235 (1994)
• Gustafson, E., et al.: Br. J. Pharmacol., 117, 657 (1994)
• Kikuchi, C., et al.: J. Med. Chem., 42, 533 (1994)
• Knobelman, D., et al.: J. Pharmacol. Exp. Ther., 292, 1111 (2000).