1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 845920
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C16H19N5O/c1-12-18-14(15-4-2-3-7-21(12)15)10-20-8-5-13(6-9-20)16-17-11-22-19-16/h2-4,7,11,13H,5-6,8-10H2,1H3
• InChIKey: PCVWJDLOUKARGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47153392
• LogD (pH = 7.4): 0.88002306
• Log P: 1.4612415
• 摩尔折射率: 85.8346 cm^3
• 极化性: 32.187145 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 0.68
• LOG S: -0.94
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3