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

• ChemBase编号: 592863
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(=O)C(c2ccc(cc2)OC)O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)O
• InChI: InChI=1S/C21H24N2O4/c1-14-10-15(2)12-17(11-14)23-9-8-22(13-19(23)24)21(26)20(25)16-4-6-18(27-3)7-5-16/h4-7,10-12,20,25H,8-9,13H2,1-3H3
• InChIKey: YLTGXUYPSMENEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.010243
• LogD (pH = 7.4): 2.0102391
• Log P: 2.010243
• 摩尔折射率: 102.3738 cm^3
• 极化性: 39.314415 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4