1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate

• ChemBase编号: 170526
• 分子式: C8H18N2O3
• 平均质量: 190.24012
• 单一同位素质量: 190.13174245
• SMILES: N1CC[N+](CC1)(CCOCCO)[O-]
• Canonical SMILES: OCCOCC[N+]1([O-])CCNCC1
• InChI: InChI=1S/C8H18N2O3/c11-6-8-13-7-5-10(12)3-1-9-2-4-10/h9,11H,1-8H2
• InChIKey: BWQGZJDDHVVTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• IUPAC传统名: 1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• 别名: 1-[2-(2-Hydroxyethoxy)ethyl]piperazine N1-Oxide

登记号

• PubChem SID: 164226436
• PubChem CID: 57368759

理论计算性质

• Acid pKa: 15.12097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6793184
• LogD (pH = 7.4): -2.9450696
• Log P: -2.2072115
• 摩尔折射率: 50.1242 cm^3
• 极化性: 19.289846 Å^3
• 极化表面积: 68.37 Å^2
• 可自由旋转的化学键: 5
• 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 - H941920

Intermediate in the preparation of Quetiapine derivatives.