methyl (2R,4S)-4-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine-2-carboxylate

• ChemBase编号: 317287
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C17H19N3O4/c1-24-17(23)15-11-12(21)7-10-19(15)16(22)13-5-2-3-6-14(13)20-9-4-8-18-20/h2-6,8-9,12,15,21H,7,10-11H2,1H3/t12-,15+/m0/s1
• InChIKey: DWAQJPNABUMLQA-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(pyrazol-1-yl)benzoyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]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): 0.5108937
• LogD (pH = 7.4): 0.51094925
• Log P: 0.51094997
• 摩尔折射率: 87.6148 cm^3
• 极化性: 33.819893 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4