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

• ChemBase编号: 489489
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-3-30-21-11-9-20(10-12-21)18-27-16-14-25-24(29)22(27)17-23(28)26(2)15-13-19-7-5-4-6-8-19/h4-12,22H,3,13-18H2,1-2H3,(H,25,29)
• InChIKey: UWCWNHFKFUMXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6002433
• LogD (pH = 7.4): 2.388004
• Log P: 2.4174674
• 摩尔折射率: 118.1595 cm^3
• 极化性: 45.9088 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -2.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7