2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 348685
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H28FN3O3/c1-16-4-6-17(7-5-16)14-26(2)22(28)13-21-23(29)25-10-11-27(21)15-18-8-9-19(30-3)12-20(18)24/h4-9,12,21H,10-11,13-15H2,1-3H3,(H,25,29)
• InChIKey: OGCRLWSPJZSDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1616476
• LogD (pH = 7.4): 2.4235086
• Log P: 2.4281213
• 摩尔折射率: 113.9135 cm^3
• 极化性: 43.65416 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.71
• LOG S: -1.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6