1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine

• ChemBase编号: 264227
• 分子式: C13H27N3
• 平均质量: 225.37358
• 单一同位素质量: 225.22049788
• SMILES: N1(CCC2CCN(CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCN1CCN(CC1)C
• InChI: InChI=1S/C13H27N3/c1-14-6-3-13(4-7-14)5-8-16-11-9-15(2)10-12-16/h13H,3-12H2,1-2H3
• InChIKey: HDSNCQNEOQFXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine
• 别名: 1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine

登记号

• MDL号: MFCD13196286
• PubChem SID: 164320137
• PubChem CID: 21129707

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.50527
• LogD (pH = 7.4): -2.4850888
• Log P: 0.8913109
• 摩尔折射率: 70.9853 cm^3
• 极化性: 27.824001 Å^3
• 极化表面积: 9.72 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): 0.444

产品相关信息

• 纯度: 95%