1-(4-methoxyphenyl)-6,6-dimethyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 467379
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)F)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C20H19F3N2O3/c1-20(2)11-24(19(27)14-8-16(22)17(23)9-15(14)21)10-18(26)25(20)12-4-6-13(28-3)7-5-12/h4-9H,10-11H2,1-3H3
• InChIKey: UNAYQARSKZFCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2,4,5-trifluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8436508
• LogD (pH = 7.4): 2.8436508
• Log P: 2.8436508
• 摩尔折射率: 96.608 cm^3
• 极化性: 35.97676 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.252987
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.6
• LOG S: -4.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3