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

• ChemBase编号: 606715
• 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(CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28FN3O3/c1-26(12-10-17-6-4-3-5-7-17)22(28)15-21-23(29)25-11-13-27(21)16-18-8-9-19(30-2)14-20(18)24/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: UMLPXVNJIKSFCW-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.322005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9474361
• LogD (pH = 7.4): 2.1989884
• Log P: 2.2033613
• 摩尔折射率: 113.6273 cm^3
• 极化性: 43.73209 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.58
• LOG S: -2.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7