4-(3,4-difluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 361259
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-20(2)12-23(19(26)13-4-9-16(21)17(22)10-13)11-18(25)24(20)14-5-7-15(27-3)8-6-14/h4-10H,11-12H2,1-3H3
• InChIKey: BOLFYAKWMRCRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(3,4-difluorobenzoyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.253041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7009487
• LogD (pH = 7.4): 2.7009487
• Log P: 2.700949
• 摩尔折射率: 96.3916 cm^3
• 极化性: 36.20188 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2