3-[5-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 326290
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1C1CN(c2nc3[nH]ccc3cc2)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H18N6O/c1-3-14(11-20-8-1)18-23-19(26-24-18)15-4-2-10-25(12-15)16-6-5-13-7-9-21-17(13)22-16/h1,3,5-9,11,15H,2,4,10,12H2,(H,21,22)
• InChIKey: KMRVSEZKRPZBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 6-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9925761
• LogD (pH = 7.4): 3.540668
• Log P: 3.5553086
• 摩尔折射率: 109.6355 cm^3
• 极化性: 37.595493 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3