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

• ChemBase编号: 489909
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-2-4-17(5-3-1)25-15-18-21-19(26-22-18)14-23-10-12-24(13-11-23)16-6-8-20-9-7-16/h1-9H,10-15H2
• InChIKey: MQPOXTGTPPMTQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1075442
• LogD (pH = 7.4): 1.6215343
• Log P: 2.4819815
• 摩尔折射率: 99.522 cm^3
• 极化性: 37.38748 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.05
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6