3-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 718742
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c24-19(17-13-21-23-9-2-1-5-18(17)23)22-10-6-16(7-11-22)25-14-15-4-3-8-20-12-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2
• InChIKey: AGBZVOCRBCHYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrazolo[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): 1.2090025
• LogD (pH = 7.4): 1.2683367
• Log P: 1.2691622
• 摩尔折射率: 105.7809 cm^3
• 极化性: 36.49215 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.63
• LOG S: -0.89
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4