2-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 438784
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c24-19(17-12-21-23-11-4-2-8-18(17)23)22-10-5-7-16(13-22)25-14-15-6-1-3-9-20-15/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2
• InChIKey: BOSZZQVHBSPNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[3-(2-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): 1.7998871
• LogD (pH = 7.4): 1.8079334
• Log P: 1.808037
• 摩尔折射率: 105.0379 cm^3
• 极化性: 36.49327 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: 0.56
• LOG S: -0.83
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4