N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 527174
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CN(C)C)(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C22H36N4O3/c1-6-29-19-10-8-7-9-17(19)14-26-12-11-23-21(28)18(26)13-20(27)24-15-22(2,3)16-25(4)5/h7-10,18H,6,11-16H2,1-5H3,(H,23,28)(H,24,27)
• InChIKey: PANOHJJGVDGEOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7009687
• LogD (pH = 7.4): -0.6985231
• Log P: 1.2309363
• 摩尔折射率: 115.539 cm^3
• 极化性: 45.207542 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: 0.28
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7