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

• ChemBase编号: 588406
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)CN(C(=O)C(Oc2c(cc(cc2)F)F)C)CC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CCN(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C20H20F2N2O3/c1-13-5-3-4-6-17(13)24-10-9-23(12-19(24)25)20(26)14(2)27-18-8-7-15(21)11-16(18)22/h3-8,11,14H,9-10,12H2,1-2H3
• InChIKey: TUICJMLZTHXAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9063833
• LogD (pH = 7.4): 2.9063833
• Log P: 2.9063833
• 摩尔折射率: 95.6981 cm^3
• 极化性: 36.340786 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: 2.88
• LOG S: -4.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4