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

• ChemBase编号: 544462
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c2n(nc1)CCCC2
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H28N4O2/c23-15-6-11-20(12-7-15)14-4-9-21(10-5-14)18(24)16-13-19-22-8-2-1-3-17(16)22/h13-15,23H,1-12H2
• InChIKey: ABJLZLSJJCULLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4658797
• LogD (pH = 7.4): -1.8743147
• Log P: -0.26291648
• 摩尔折射率: 105.5517 cm^3
• 极化性: 35.57384 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2