2-(3-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 782371
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-27-19-10-6-14-26(16-19)21-13-12-18(15-23-21)22-24-20(25-28-22)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,12-13,15,19H,5-6,9-11,14,16H2,1H3
• InChIKey: OILRIUWUPSRGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(3-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(3-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8351636
• LogD (pH = 7.4): 4.9141936
• Log P: 4.915305
• 摩尔折射率: 121.1639 cm^3
• 极化性: 41.93236 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 4.05
• LOG S: -5.42
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7