4-(2,6-difluoro-4-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 546691
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: C(=O)(N1CC(=O)N(CC1C)c1cc(ccc1)C)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H20F2N2O3/c1-12-5-4-6-14(7-12)24-10-13(2)23(11-18(24)25)20(26)19-16(21)8-15(27-3)9-17(19)22/h4-9,13H,10-11H2,1-3H3
• InChIKey: HSXYPFWUVLROOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-difluoro-4-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-difluoro-4-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(2,6-difluoro-4-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279793
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9337935
• LogD (pH = 7.4): 2.9337935
• Log P: 2.9337935
• 摩尔折射率: 96.7946 cm^3
• 极化性: 36.135235 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: 2.04
• LOG S: -3.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3