1-(3-chlorophenyl)-4-(5-fluoro-2-methoxybenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 422896
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O3/c1-12-10-23(15-5-3-4-13(20)8-15)18(24)11-22(12)19(25)16-9-14(21)6-7-17(16)26-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: UDUWEVALTZQLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(5-fluoro-2-methoxybenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(5-fluoro-2-methoxybenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(5-fluoro-2-methoxybenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8817148
• LogD (pH = 7.4): 2.8817148
• Log P: 2.881715
• 摩尔折射率: 96.3418 cm^3
• 极化性: 36.560905 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: 2.98
• LOG S: -4.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3