4-[3-(2,4-difluorophenyl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 850129
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: N1(C(=O)CN(C(=O)CCc2c(cc(cc2)F)F)CC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H20F2N2O2/c1-14-4-2-3-5-18(14)24-11-10-23(13-20(24)26)19(25)9-7-15-6-8-16(21)12-17(15)22/h2-6,8,12H,7,9-11,13H2,1H3
• InChIKey: VSRQOZAFEDEHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,4-difluorophenyl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(2,4-difluorophenyl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[3-(2,4-difluorophenyl)propanoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301282
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.099624
• LogD (pH = 7.4): 3.099624
• Log P: 3.099624
• 摩尔折射率: 94.565 cm^3
• 极化性: 35.62 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4