1-(2-methoxyethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 693484
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1CN1CCN(CC1)CCOC)c1ncccc1
• Canonical SMILES: COCCN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H21N5O2/c1-21-11-10-19-6-8-20(9-7-19)12-14-17-15(18-22-14)13-4-2-3-5-16-13/h2-5H,6-12H2,1H3
• InChIKey: OEXMXLDUCABAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8261711
• LogD (pH = 7.4): 0.7882824
• Log P: 1.1089647
• 摩尔折射率: 94.5196 cm^3
• 极化性: 32.582626 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: 0.77
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5