1-[4-(4-hydroxyphenyl)(2H8)piperazin-1-yl]ethan-1-one

• ChemBase编号: 159324
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: c1c(ccc(c1)O)N1CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
• InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxyphenyl)(^2H₈)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxyphenyl)(^2H₈)piperazin-1-yl]ethanone
• 别名: 1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanone-d8; 4-(4-Acetylpiperazino)phenol-d8; 1-Acetyl-4-(p-hydroxyphenyl)piperazine-d8; 1-Acetyl-4-(4-hydroxyphenyl)piperazine-d8

登记号

• PubChem SID: 162253459
• PubChem CID: 71312934

理论计算性质

• Acid pKa: 10.298346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82200485
• LogD (pH = 7.4): 0.850779
• Log P: 0.8517383
• 摩尔折射率: 62.7888 cm^3
• 极化性: 23.605587 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• 外观: Brown Solid

参考文献

• Irie, O., et al.: Bioorg. Med. Chem. Lett., 18, 3959 (2008)