2-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 820324
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)CCO)cc1
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-16-13-19-11-14-27(15-12-19)22-10-9-20(17-24-22)23-25-21(26-29-23)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,17,19,28H,4,7-8,11-16H2
• InChIKey: CAAHPUURMIVPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethanol
• 别名: 2-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6309304
• LogD (pH = 7.4): 4.7143126
• Log P: 4.715492
• 摩尔折射率: 126.1295 cm^3
• 极化性: 43.701675 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.62
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 8