4-[2-(2-chloro-6-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 823041
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-13-6-8-15(9-7-13)24-11-14(2)23(12-20(24)26)19(25)10-16-17(21)4-3-5-18(16)22/h3-9,14H,10-12H2,1-2H3
• InChIKey: OCNKESISBHUKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-6-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-6-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-chloro-6-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294026
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.532973
• LogD (pH = 7.4): 3.532973
• Log P: 3.532973
• 摩尔折射率: 98.9712 cm^3
• 极化性: 37.81472 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3