1-[(2,3,4-trimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase编号: 179167
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(ccc(c1OC)CN1CCNCC1)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCNCC1
• InChI: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
• InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3,4-trimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC传统名: 1-[(2,3,4-trimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• 别名: 1-[(2,3,4-Trimethoxy-phenyl)methyl]piperazine-d8 Dihydrochloride; 1-(2,3,4-Trimethoxy-benzyl)piperazine-d8 Dihydrochloride; Kyurinett-d8; Vastarel-d8 F; Yoshimilon-d8; Trimetazidine-d8 Dihydrochloride

登记号

• PubChem SID: 164235077
• PubChem CID: 45040630

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2163296
• LogD (pH = 7.4): -0.9017554
• Log P: 0.90570045
• 摩尔折射率: 74.7457 cm^3
• 极化性: 29.41199 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 206-210°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T795612

Coronary vasodilator. Antianginal.

参考文献

• Fujita, et al.: Jpn. J. Pharmacol., 17, 19 (1967)
• Harpey, C., et al.: Cardiovasc. Drug Rev., 6, 292 (1967)