1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one

• ChemBase编号: 266420
• 分子式: C15H19ClN2O3
• 平均质量: 310.77596
• 单一同位素质量: 310.10842016
• SMILES: c1(c(c(CN2CCN(C(=O)C)CC2)cc(c1)Cl)O)C(=O)C
• Canonical SMILES: Clc1cc(CN2CCN(CC2)C(=O)C)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C15H19ClN2O3/c1-10(19)14-8-13(16)7-12(15(14)21)9-17-3-5-18(6-4-17)11(2)20/h7-8,21H,3-6,9H2,1-2H3
• InChIKey: IYFDKERIFJQVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethanone
• 别名: 1-{3-[(4-acetylpiperazin-1-yl)methyl]-5-chloro-2-hydroxyphenyl}ethan-1-one

登记号

• MDL号: MFCD13802130
• PubChem SID: 164322330
• PubChem CID: 43792737

理论计算性质

• Acid pKa: 8.820694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1117474
• LogD (pH = 7.4): 1.4726329
• Log P: 1.4967834
• 摩尔折射率: 82.1105 cm^3
• 极化性: 31.464085 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 136 - 138°C
• 疏水性(logP): 2.032

产品相关信息

• 纯度: 95%