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

• ChemBase编号: 333829
• 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)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O3/c1-3-31-18-8-5-16(6-9-18)14-28-11-10-26-23(30)19(28)12-20(29)27-13-17-7-4-15(2)21(24)22(17)25/h4-9,19H,3,10-14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: STOCTXUQRHNWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.657213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9486334
• LogD (pH = 7.4): 2.6788802
• Log P: 2.7039552
• 摩尔折射率: 113.9818 cm^3
• 极化性: 43.362053 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6