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

• ChemBase编号: 641048
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(ccc1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-29-20-9-7-18(8-10-20)16-26-12-11-24-23(28)21(26)14-22(27)25-15-19-6-4-5-17(2)13-19/h4-10,13,21H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: YBOSBTATUUAAIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6174769
• LogD (pH = 7.4): 2.3903172
• Log P: 2.4185514
• 摩尔折射率: 113.549 cm^3
• 极化性: 43.986797 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.77
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6