4-(3,5-difluorobenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 621530
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: N1(C(=O)CN(C(=O)c2cc(cc(c2)F)F)C(C1)C)c1c(C)cccc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H18F2N2O2/c1-12-5-3-4-6-17(12)23-10-13(2)22(11-18(23)24)19(25)14-7-15(20)9-16(21)8-14/h3-9,13H,10-11H2,1-2H3
• InChIKey: BMKOXMBYROEIHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278599
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0914648
• LogD (pH = 7.4): 3.0914648
• Log P: 3.0914648
• 摩尔折射率: 90.3314 cm^3
• 极化性: 33.58332 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: 2.66
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2