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

• ChemBase编号: 851980
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-27-19-12-14-26(15-13-19)21-11-10-18(16-23-21)22-24-20(25-28-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,16,19H,5,8-9,12-15H2,1H3
• InChIKey: JMVRDRPKWPFXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(4-methoxypiperidin-1-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(4-methoxy-1-piperidinyl)-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): 4.428549
• LogD (pH = 7.4): 4.5116425
• Log P: 4.512817
• 摩尔折射率: 121.3847 cm^3
• 极化性: 41.932415 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: 3.38
• LOG S: -5.96
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6