2-phenyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 438896
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnn2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-20(13-16-7-2-1-3-8-16)17-9-6-11-23(15-17)21(26)18-14-22-24-12-5-4-10-19(18)24/h1-3,7-8,14,17H,4-6,9-13,15H2
• InChIKey: WLZYJABLWKKDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7851632
• LogD (pH = 7.4): 2.7852008
• Log P: 2.7852013
• 摩尔折射率: 112.8772 cm^3
• 极化性: 38.281216 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4