N-[(2,4-difluorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 654334
• 分子式: C23H27F2N3O3
• 平均质量: 431.4755864
• 单一同位素质量: 431.20204818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C23H27F2N3O3/c1-14-15(2)21(31-3)7-5-17(14)13-28-9-8-26-23(30)20(28)11-22(29)27-12-16-4-6-18(24)10-19(16)25/h4-7,10,20H,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: LUUAMNCNYYWTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,4-difluorobenzyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.982695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8022687
• LogD (pH = 7.4): 2.8066857
• Log P: 2.8605688
• 摩尔折射率: 114.2744 cm^3
• 极化性: 43.28952 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -2.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6