2-(3-oxopiperazin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 429123
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(CC(=O)NCC1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CN1CCNC(=O)C1)NCCCOc1cccnc1
• InChI: InChI=1S/C14H20N4O3/c19-13(10-18-7-6-17-14(20)11-18)16-5-2-8-21-12-3-1-4-15-9-12/h1,3-4,9H,2,5-8,10-11H2,(H,16,19)(H,17,20)
• InChIKey: OFMDDGSBMUWEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxopiperazin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(3-oxopiperazin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(3-oxo-1-piperazinyl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.099619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8686159
• LogD (pH = 7.4): -1.7078643
• Log P: -1.705585
• 摩尔折射率: 76.8868 cm^3
• 极化性: 29.937778 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: 0.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7