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

• ChemBase编号: 330846
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C25H33N3O3/c1-4-19-6-8-20(9-7-19)17-27(3)24(29)16-23-25(30)26-14-15-28(23)18-21-10-12-22(13-11-21)31-5-2/h6-13,23H,4-5,14-18H2,1-3H3,(H,26,30)
• InChIKey: XFQMUMMWDBFXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.248999
• LogD (pH = 7.4): 3.0557032
• Log P: 3.086796
• 摩尔折射率: 123.0467 cm^3
• 极化性: 47.67067 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: 4.48
• LOG S: -2.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6