4-(4-methoxy-3-methylbenzoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 334352
• 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)c2cc(c(cc2)OC)C)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-14-6-4-5-7-17(14)22-11-10-21(13-19(22)23)20(24)16-8-9-18(25-3)15(2)12-16/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: GQEMBDJUPMWDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3-methylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-methoxy-3-methylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290221
• 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: 36.635387 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: 2.61
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3