4-(2-fluoro-6-methoxybenzoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 776144
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CN(C(=O)c2c(F)cccc2OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(C(=O)C1)c1ccccc1C)F
• InChI: InChI=1S/C19H19FN2O3/c1-13-6-3-4-8-15(13)22-11-10-21(12-17(22)23)19(24)18-14(20)7-5-9-16(18)25-2/h3-9H,10-12H2,1-2H3
• InChIKey: RXLGXQACEJVZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-6-methoxybenzoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-fluoro-6-methoxybenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2-fluoro-6-methoxybenzoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290115
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3745167
• LogD (pH = 7.4): 2.3745165
• Log P: 2.3745167
• 摩尔折射率: 92.1594 cm^3
• 极化性: 34.569664 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: 1.58
• LOG S: -3.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3