tris((2Z)-but-2-enedioic acid); N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine

• ChemBase编号: 310297
• 分子式: C22H35N3O12
• 平均质量: 533.5262
• 单一同位素质量: 533.22207358
• SMILES: C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.N(C1CCNCC1)(CCN(C)C)C
• Canonical SMILES: CN(C1CCNCC1)CCN(C)C.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C10H23N3.3C4H4O4/c1-12(2)8-9-13(3)10-4-6-11-7-5-10;3*5-3(6)1-2-4(7)8/h10-11H,4-9H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
• InChIKey: FQUHWONAGAIWIV-UKFGXMPHSA-N

名称和登记号

名称

• IUPAC标准名: tris((2Z)-but-2-enedioic acid); N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine; tris(maleic acid)
• 别名: N,N,N'-trimethyl-N'-4-piperidinyl-1,2-ethanediamine tri[(2Z)-2-butenedioate]

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.6316733
• LogD (pH = 7.4): -4.554184
• Log P: -0.14742783
• 摩尔折射率: 58.1636 cm^3
• 极化性: 23.024387 Å^3
• 极化表面积: 18.51 Å^2