ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

• ChemBase编号: 112999
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: n1c(C(=O)OCC)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CCOC(=O)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-14(18)13-5-4-12(10-15-13)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: CWQIPXOVFSXMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
• IUPAC传统名: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
• 别名: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

登记号

• PubChem SID: 162106817
• PubChem CID: 71300227

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3788142
• LogD (pH = 7.4): 0.38570493
• Log P: 1.090225
• 摩尔折射率: 74.8958 cm^3
• 极化性: 29.06748 Å^3
• 极化表面积: 45.67 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: 62 - 64 °C

产品相关信息

• 纯度: >95%