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

• ChemBase编号: 506799
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)F
• InChI: InChI=1S/C20H20F2N2O3/c1-13-3-5-14(6-4-13)11-23-9-10-24(12-17(23)25)20(26)18-15(21)7-8-16(27-2)19(18)22/h3-8H,9-12H2,1-2H3
• InChIKey: BBGJVWQUCZSHHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5837333
• LogD (pH = 7.4): 2.5837333
• Log P: 2.5837333
• 摩尔折射率: 97.2108 cm^3
• 极化性: 36.14531 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: 1.47
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4