4-(hydroxymethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-ol

• ChemBase编号: 718858
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(c(C(=O)N3CCC(CC3)(O)CO)cc(n2)C)c(nn1C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H22N4O3/c1-10-8-12(13-11(2)18-19(3)14(13)17-10)15(22)20-6-4-16(23,9-21)5-7-20/h8,21,23H,4-7,9H2,1-3H3
• InChIKey: WLSINLTWWBUYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3178953
• LogD (pH = 7.4): -1.3177693
• Log P: -1.3177675
• 摩尔折射率: 97.0458 cm^3
• 极化性: 32.80668 Å^3
• 极化表面积: 91.48 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: 2
• Log P: -1.12
• LOG S: -1.88
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2