methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

• ChemBase编号: 91202
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3
• InChIKey: MEYCYFIWDAQKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate; Methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate 97%; Methyl 4-((4-Methylpiperazin-1-yl)Methyl)benzoate

登记号

• CAS号: 314268-40-1
• MDL号: MFCD01467150
• PubChem SID: 162077906
• PubChem CID: 782222

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.909407
• LogD (pH = 7.4): 0.86469924
• Log P: 1.7652391
• 摩尔折射率: 72.6761 cm^3
• 极化性: 28.116478 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%