1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxybenzoyl)piperazin-2-one

• ChemBase编号: 569181
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-8-14(2)10-16(9-13)23-7-6-22(12-19(23)24)20(25)17-11-15(21)4-5-18(17)26-3/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: GBSFZOWPCJYXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxybenzoyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxybenzoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxybenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291225
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.887938
• LogD (pH = 7.4): 2.887938
• Log P: 2.887938
• 摩尔折射率: 97.2006 cm^3
• 极化性: 36.32619 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: 2.68
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3