4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 450571
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)C)F)F)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1ccc(c(c1F)F)C)c1ccccc1C
• InChI: InChI=1S/C20H22F2N2O/c1-13-6-4-5-7-17(13)24-10-15(3)23(12-18(24)25)11-16-9-8-14(2)19(21)20(16)22/h4-9,15H,10-12H2,1-3H3
• InChIKey: CZEBBTABQLDSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.521704
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1377587
• LogD (pH = 7.4): 4.246709
• Log P: 4.2482905
• 摩尔折射率: 95.0435 cm^3
• 极化性: 35.810226 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3