2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase编号: 685744
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCOc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-20(23-11-14-28-18-7-4-9-22-16-18)15-19-21(27)24-10-13-25(19)12-8-17-5-2-1-3-6-17/h1-7,9,16,19H,8,10-15H2,(H,23,26)(H,24,27)
• InChIKey: ODKBCZVYXUOCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7630711
• LogD (pH = 7.4): 0.58200085
• Log P: 0.6965586
• 摩尔折射率: 105.8337 cm^3
• 极化性: 41.259865 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -1.79
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9