4-(2-methoxy-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 340691
• 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)C(c2ccccc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COC(C(=O)N1CCN(C(=O)C1)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15-8-6-7-11-17(15)22-13-12-21(14-18(22)23)20(24)19(25-2)16-9-4-3-5-10-16/h3-11,19H,12-14H2,1-2H3
• InChIKey: QJOBWLNLNZPMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[methoxy(phenyl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.29774
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2976193
• LogD (pH = 7.4): 2.2976193
• Log P: 2.2976193
• 摩尔折射率: 95.6206 cm^3
• 极化性: 36.939434 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4