4-(2,5-dimethylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 817157
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C20H22N2O3/c1-14-7-8-15(2)18(11-14)20(24)21-9-10-22(19(23)13-21)16-5-4-6-17(12-16)25-3/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: YUULIZUTAWZNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,5-dimethylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2,5-dimethylbenzoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2868805
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.745236
• LogD (pH = 7.4): 2.745236
• Log P: 2.7452362
• 摩尔折射率: 96.9842 cm^3
• 极化性: 36.63484 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.15
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3