2-[4-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 271048
• 分子式: C13H26N4O
• 平均质量: 254.37174
• 单一同位素质量: 254.21066147
• SMILES: N1(C(=O)CN2CCC(CC2)NC)CCN(CC1)C
• Canonical SMILES: CNC1CCN(CC1)CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H26N4O/c1-14-12-3-5-16(6-4-12)11-13(18)17-9-7-15(2)8-10-17/h12,14H,3-11H2,1-2H3
• InChIKey: FTQIPPUKFGHNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-[4-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one

登记号

• MDL号: MFCD12605850
• PubChem SID: 164326958
• PubChem CID: 50989053

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.44839
• LogD (pH = 7.4): -4.2800503
• Log P: -1.20056
• 摩尔折射率: 73.8948 cm^3
• 极化性: 29.003523 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.314

产品相关信息

• 纯度: 95%