4-[2-(3-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 549854
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2/c1-14-6-8-18(9-7-14)23-12-15(2)22(13-20(23)25)19(24)11-16-4-3-5-17(21)10-16/h3-10,15H,11-13H2,1-2H3
• InChIKey: BCFGFNSSYNILEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-fluorophenyl)acetyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294027
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9289284
• LogD (pH = 7.4): 2.9289284
• Log P: 2.9289284
• 摩尔折射率: 94.1664 cm^3
• 极化性: 35.910328 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: 3.22
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3