4-(2,5-difluorobenzoyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 697510
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)F
• InChI: InChI=1S/C20H20F2N2O2/c1-13-7-14(2)9-15(8-13)11-23-5-6-24(12-19(23)25)20(26)17-10-16(21)3-4-18(17)22/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: CVWAQNSJYHHQFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2548258
• LogD (pH = 7.4): 3.2548258
• Log P: 3.2548258
• 摩尔折射率: 95.7888 cm^3
• 极化性: 35.34909 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: 2.0
• LOG S: -3.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3