4-(2-methoxy-4-methylbenzoyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 504930
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)c2c(cc(cc2)C)OC)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C20H22N2O4/c1-14-8-9-15(18(12-14)26-3)20(24)21-10-11-22(19(23)13-21)16-6-4-5-7-17(16)25-2/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: FGSQOGKFZCFONF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.245362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0741434
• LogD (pH = 7.4): 2.0741434
• Log P: 2.0741434
• 摩尔折射率: 98.4062 cm^3
• 极化性: 37.402687 Å^3
• 极化表面积: 59.08 Å^2