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

• ChemBase编号: 459504
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccc(cc2)F)CC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C21H21FN2O3/c1-15-4-2-3-5-18(15)24-13-12-23(14-21(24)27)20(26)11-10-19(25)16-6-8-17(22)9-7-16/h2-9H,10-14H2,1H3
• InChIKey: KJPJZBQLGOQXRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2571151
• LogD (pH = 7.4): 2.2571151
• Log P: 2.2571154
• 摩尔折射率: 99.7361 cm^3
• 极化性: 37.82838 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5