1-(4-methoxyphenyl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione

• ChemBase编号: 835864
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccc(cc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C22H24N2O4/c1-16-5-3-4-6-19(16)24-14-13-23(15-22(24)27)21(26)12-11-20(25)17-7-9-18(28-2)10-8-17/h3-10H,11-15H2,1-2H3
• InChIKey: ZIXLSEYRKOIHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione
• 别名: 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.895538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.956742
• LogD (pH = 7.4): 1.956742
• Log P: 1.956742
• 摩尔折射率: 105.9829 cm^3
• 极化性: 40.670734 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6