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

• ChemBase编号: 317786
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O4/c1-2-29-18-7-5-17(6-8-18)16-26-12-10-25-22(28)20(26)14-21(27)24-11-13-30-19-4-3-9-23-15-19/h3-9,15,20H,2,10-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: YQHKVAKWFIPUGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.574593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24728516
• LogD (pH = 7.4): 0.57900864
• Log P: 0.607034
• 摩尔折射率: 112.2905 cm^3
• 极化性: 43.860714 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -1.64
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8