trihydrate tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate hydrochloride

• ChemBase编号: 310236
• 分子式: C11H30ClN3O5
• 平均质量: 319.826
• 单一同位素质量: 319.18739876
• SMILES: C(=O)(N1CCN(CC1)CCN)OC(C)(C)C.Cl.O.O.O
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OC(C)(C)C.O.O.O.Cl
• InChI: InChI=1S/C11H23N3O2.ClH.3H2O/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;;;;/h4-9,12H2,1-3H3;1H;3*1H2
• InChIKey: SFBJBKJIACRTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trihydrate tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate hydrochloride
• IUPAC传统名: trihydrate tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate hydrochloride
• 别名: tert-butyl 4-(2-aminoethyl)-1-piperazinecarboxylate hydrochloride trihydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9048634
• LogD (pH = 7.4): -1.8006744
• Log P: 0.14045036
• 摩尔折射率: 63.6884 cm^3
• 极化性: 25.220654 Å^3
• 极化表面积: 58.8 Å^2