4-(4-fluoro-3-methylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 585100
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN2O2/c1-13-4-7-17(8-5-13)23-11-15(3)22(12-19(23)24)20(25)16-6-9-18(21)14(2)10-16/h4-10,15H,11-12H2,1-3H3
• InChIKey: NUWWMUKEUWIJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-3-methylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-fluoro-3-methylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(4-fluoro-3-methylbenzoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4621842
• LogD (pH = 7.4): 3.4621842
• Log P: 3.4621844
• 摩尔折射率: 95.1562 cm^3
• 极化性: 35.623295 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2