1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase编号: 482532
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cn[nH]2)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-16(2,3)11-21-7-4-6-17(23,15(21)22)12-20-8-5-14-13(10-20)9-18-19-14/h9,23H,4-8,10-12H2,1-3H3,(H,18,19)
• InChIKey: SWAIQAFHQGCSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.431099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7154965
• LogD (pH = 7.4): 0.04099643
• Log P: 0.6943213
• 摩尔折射率: 90.9714 cm^3
• 极化性: 34.74131 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.62
• LOG S: -1.99
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4