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

• ChemBase编号: 404375
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CN1CCN(CC1)CCOc1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-6-17(7-3-1)26-15-14-24-10-12-25(13-11-24)16-19-22-20(23-27-19)18-8-4-5-9-21-18/h1-9H,10-16H2
• InChIKey: CCHCWRQNZXHVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-phenoxyethyl)-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): 1.0239298
• LogD (pH = 7.4): 2.5718935
• Log P: 2.826674
• 摩尔折射率: 114.0283 cm^3
• 极化性: 40.315422 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.15
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7