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

• ChemBase编号: 401801
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(c(C(=O)N3C[C@@H]([C@H](CC3)CO)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H22N4O3/c1-9-6-12(14-10(2)18-19(3)15(14)17-9)16(23)20-5-4-11(8-21)13(22)7-20/h6,11,13,21-22H,4-5,7-8H2,1-3H3/t11-,13+/m1/s1
• InChIKey: CDRWGPCIFHNLDZ-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.124308
• LogD (pH = 7.4): -1.124182
• Log P: -1.1241804
• 摩尔折射率: 96.9446 cm^3
• 极化性: 32.80667 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: -1.45
• LOG S: -1.59
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2