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

• ChemBase编号: 179229
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(c(cc(c1)CN1CCNCC1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCNCC2)cc(c1OC)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: OVEVYSWOILUFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• 别名: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine; 1-[(3,4,5-Trimethoxyphenyl)methyl]piperazine; N-(3,4,5-Trimethoxybenzyl)piperazine; 1-(3,4,5-Trimethoxybenzyl)piperazine

登记号

• CAS号: 52146-35-7
• MDL号: MFCD01909522
• PubChem SID: 164235139
• PubChem CID: 104095

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.21859
• LogD (pH = 7.4): -0.90319556
• Log P: 0.90570045
• 摩尔折射率: 74.7457 cm^3
• 极化性: 29.411772 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

• 熔点: 102 - 104°C
• 疏水性(logP): 1.175

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - T796025

1-(3,4,5-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity A.

参考文献

• Ohtaka, H., et al.: Chem. Pharmaceut. Bull., 35, 2782 (1987)