N-[(2,3-difluoro-4-methylphenyl)methyl]-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 532195
• 分子式: C23H27F2N3O4
• 平均质量: 447.4749864
• 单一同位素质量: 447.1969628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(c(cc1)C)F)F)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O4/c1-14-7-8-15(21(25)20(14)24)12-27-19(29)11-17-23(30)26-9-10-28(17)13-16-5-4-6-18(31-2)22(16)32-3/h4-8,17H,9-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: LRLFNXCXMYTLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.703452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7955621
• LogD (pH = 7.4): 2.181439
• Log P: 2.189476
• 摩尔折射率: 115.6964 cm^3
• 极化性: 44.08042 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.09
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6