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

• ChemBase编号: 494349
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ncccc1C
• InChI: InChI=1S/C22H28N4O3/c1-3-29-20-9-5-4-8-17(20)15-26-12-11-24-22(28)19(26)13-21(27)25-14-18-16(2)7-6-10-23-18/h4-10,19H,3,11-15H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: QKGPACLYYZLSBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6568655
• LogD (pH = 7.4): 1.2665831
• Log P: 1.2823509
• 摩尔折射率: 110.8699 cm^3
• 极化性: 43.092064 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -1.16
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6