2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide

• ChemBase编号: 542230
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1N(CCNC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-3-18-9-11-20(12-10-18)16-25(2)22(27)15-21-23(28)24-13-14-26(21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-17H2,1-2H3,(H,24,28)
• InChIKey: OXXOMZLMEQSPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6952883
• LogD (pH = 7.4): 2.81419
• Log P: 2.8876593
• 摩尔折射率: 111.8349 cm^3
• 极化性: 43.31833 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -1.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6