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

• ChemBase编号: 548458
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(O)ccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H22N2O3/c1-14-8-15(2)10-17(9-14)22-7-6-21(13-20(22)25)19(24)12-16-4-3-5-18(23)11-16/h3-5,8-11,23H,6-7,12-13H2,1-2H3
• InChIKey: YPRRBXTYNRYPGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.5794575
• LogD (pH = 7.4): 2.5755703
• Log P: 2.5795074
• 摩尔折射率: 96.5533 cm^3
• 极化性: 36.7779 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
• Acid pKa: 9.43806
• 质子受体: 3