1-methyl-4-{[5-(2-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}ethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 347178
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nc2c1nccc2)CCc1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H24N6O/c1-23-10-7-13(8-11-23)12-15-21-17(25-22-15)6-5-16-20-14-4-3-9-19-18(14)24(16)2/h3-4,9,13H,5-8,10-12H2,1-2H3
• InChIKey: GLTQGYBTXZNFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(2-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}ethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(2-{3-methylimidazo[4,5-b]pyridin-2-yl}ethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 3-methyl-2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2022445
• LogD (pH = 7.4): 0.50486904
• Log P: 1.9748213
• 摩尔折射率: 96.3918 cm^3
• 极化性: 36.69202 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5