4-(2-fluoro-6-methoxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 509122
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C(=O)(N1CC(=O)N(CC1C)c1ccc(cc1)C)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-7-9-15(10-8-13)23-11-14(2)22(12-18(23)24)20(25)19-16(21)5-4-6-17(19)26-3/h4-10,14H,11-12H2,1-3H3
• InChIKey: RXZDAPJLLWRZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7910917
• LogD (pH = 7.4): 2.7910917
• Log P: 2.7910917
• 摩尔折射率: 96.5782 cm^3
• 极化性: 36.40202 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: 2.07
• LOG S: -3.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3