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

• ChemBase编号: 318491
• 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(c(c(cc1)C)F)F)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O3/c1-14-4-6-17(22(25)21(14)24)12-27-20(29)11-18-23(30)26-8-9-28(18)13-16-5-7-19(31-3)15(2)10-16/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: OYRBVRAVWYBJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0227542
• LogD (pH = 7.4): 2.8293705
• Log P: 2.8605688
• 摩尔折射率: 114.2744 cm^3
• 极化性: 43.28903 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: 3.95
• LOG S: -3.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6