4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 597326
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H23ClN2O3/c1-14-7-15(2)9-17(8-14)12-23-5-6-24(13-21(23)27)20(26)11-16-3-4-19(25)18(22)10-16/h3-4,7-10,25H,5-6,11-13H2,1-2H3
• InChIKey: XCYBUYQURYWZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2484791
• LogD (pH = 7.4): 3.1393714
• Log P: 3.2500668
• 摩尔折射率: 106.1931 cm^3
• 极化性: 40.526276 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4