4-[(tert-butoxy)carbonyl]-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate

• ChemBase编号: 163206
• 分子式: C13H26N2O5
• 平均质量: 290.35594
• 单一同位素质量: 290.18417194
• SMILES: N1(CC[N+](CC1)(CCOCCO)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: OCCOCC[N+]1([O-])CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O5/c1-13(2,3)20-12(17)14-4-6-15(18,7-5-14)8-10-19-11-9-16/h16H,4-11H2,1-3H3
• InChIKey: MZRQVOCHSIBKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butoxy)carbonyl]-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• IUPAC传统名: 4-(tert-butoxycarbonyl)-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• 别名: N4-tert-Butoxycarbonyl-1-[2-(2-hydroxyethoxy)ethyl]piperazine N1-Oxide

登记号

• PubChem SID: 162257341
• PubChem CID: 57368758

理论计算性质

• Acid pKa: 15.12097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9240235
• LogD (pH = 7.4): -0.9240186
• Log P: -0.92401856
• 摩尔折射率: 75.1193 cm^3
• 极化性: 28.925955 Å^3
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water

详细说明

Toronto Research Chemicals - B690360

Intermediate in the preparation of Quetiapine derivatives.