4-[2-(3-hydroxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 554649
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(O)ccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H20N2O3/c1-14-5-2-3-8-17(14)21-10-9-20(13-19(21)24)18(23)12-15-6-4-7-16(22)11-15/h2-8,11,22H,9-10,12-13H2,1H3
• InChIKey: ZBKGFLFPVXBUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-hydroxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3-hydroxyphenyl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0660362
• LogD (pH = 7.4): 2.0621488
• Log P: 2.066086
• 摩尔折射率: 91.5121 cm^3
• 极化性: 35.014862 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3