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

• ChemBase编号: 579103
• 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)C(O)C)cc1
• Canonical SMILES: CC(C1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1)O
• InChI: InChI=1S/C23H28N4O2/c1-17(28)19-12-14-27(15-13-19)22-11-10-20(16-24-22)23-25-21(26-29-23)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16-17,19,28H,5,8-9,12-15H2,1H3
• InChIKey: IIXCBSYXXZGQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethanol
• 别名: 1-(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: 15.265363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.694161
• LogD (pH = 7.4): 4.777538
• Log P: 4.7787166
• 摩尔折射率: 125.8703 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.65
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7