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

• ChemBase编号: 179227
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(cc(c(c1)CN1CCNCC1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCNCC1)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-9-14(19-3)13(18-2)8-11(12)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: SXEQVYYQWYPXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine
• 别名: 1-[(2,4,5-Trimethoxyphenyl)methyl]piperazine; 1-(2,4,5-Trimethoxybenzyl)piperazine

登记号

• CAS号: 356083-64-2
• PubChem SID: 164235137
• PubChem CID: 770173

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2158144
• LogD (pH = 7.4): -0.90142834
• Log P: 0.90570045
• 摩尔折射率: 74.7457 cm^3
• 极化性: 29.40957 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

详细说明

Toronto Research Chemicals - T796015

1-(2,4,5-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity E.