4-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 842197
• 分子式: C20H20ClFN2O3
• 平均质量: 390.8358032
• 单一同位素质量: 390.11464841
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H20ClFN2O3/c1-13-11-24(16-5-7-17(27-2)8-6-16)20(26)12-23(13)19(25)9-14-3-4-15(22)10-18(14)21/h3-8,10,13H,9,11-12H2,1-2H3
• InChIKey: RYIKTJLHMCEACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296497
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8618803
• LogD (pH = 7.4): 2.8618803
• Log P: 2.8618803
• 摩尔折射率: 100.3932 cm^3
• 极化性: 38.59973 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4