methyl (2R,4S)-4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 521645
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)c2n(nc1)cccc2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C15H17N3O4/c1-22-15(21)13-8-10(19)5-7-17(13)14(20)11-9-16-18-6-3-2-4-12(11)18/h2-4,6,9-10,13,19H,5,7-8H2,1H3/t10-,13+/m0/s1
• InChIKey: LVXHGJYUYAWKCF-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044941902
• LogD (pH = 7.4): -0.04493148
• Log P: -0.044931337
• 摩尔折射率: 89.173 cm^3
• 极化性: 30.39081 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3