6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 792738
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1CCC(N2CCC(CC2)O)CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C18H25N5O3/c1-11-10-14(19-16-15(11)17(25)21-20-16)18(26)23-6-2-12(3-7-23)22-8-4-13(24)5-9-22/h10,12-13,24H,2-9H2,1H3,(H2,19,20,21,25)
• InChIKey: FOODMVMUXUMCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 6-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 6-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-4-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 9.342095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6610074
• LogD (pH = 7.4): -1.059294
• Log P: 0.014069709
• 摩尔折射率: 99.632 cm^3
• 极化性: 36.446014 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 2