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

• ChemBase编号: 650945
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(onc1CC(C)C)C1CN(c2nc3[nH]ccc3cc2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)10-15-20-18(24-22-15)14-4-3-9-23(11-14)16-6-5-13-7-8-19-17(13)21-16/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,21)
• InChIKey: VHDSGALVXKDJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• 别名: 6-[3-(3-isobutyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7659464
• LogD (pH = 7.4): 4.308309
• Log P: 4.322876
• 摩尔折射率: 94.7822 cm^3
• 极化性: 35.497936 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.5
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4