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

• ChemBase编号: 692509
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22F2N2O3/c1-13-8-14(2)10-15(9-13)11-24-6-7-25(12-18(24)26)21(27)16-4-5-17(28-3)20(23)19(16)22/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: ODYIENRGCMTTRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0971546
• LogD (pH = 7.4): 3.0971546
• Log P: 3.0971546
• 摩尔折射率: 102.252 cm^3
• 极化性: 37.89488 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: 2.36
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4