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

• ChemBase编号: 620763
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-19-9-4-3-7-16(19)15-25-12-11-23-21(27)18(25)13-20(26)24-14-17-8-5-6-10-22-17/h3-10,18H,2,11-15H2,1H3,(H,23,27)(H,24,26)
• InChIKey: HAOYXBONSHMNOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18165332
• LogD (pH = 7.4): 0.7539591
• Log P: 0.7689295
• 摩尔折射率: 105.8287 cm^3
• 极化性: 41.3281 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: 1.77
• LOG S: -1.24
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6