1-(4-chlorophenyl)-4-(2-fluoro-6-methoxybenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 519837
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: C(=O)(N1CC(=O)N(CC1C)c1ccc(cc1)Cl)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O3/c1-12-10-23(14-8-6-13(20)7-9-14)17(24)11-22(12)19(25)18-15(21)4-3-5-16(18)26-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: QGIRKYSTHGZULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279996
• 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: 36.558605 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: 2.44
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3