methyl (2R,4S)-4-hydroxy-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate

• ChemBase编号: 711237
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-25-18(24)16-11-15(22)6-9-21(16)17(23)14-5-2-4-13(10-14)12-20-8-3-7-19-20/h2-5,7-8,10,15-16,22H,6,9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: PDGZAHWUELAVNY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[3-(1H-pyrazol-1-ylmethyl)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): 0.5773413
• LogD (pH = 7.4): 0.5774631
• Log P: 0.57746464
• 摩尔折射率: 102.7691 cm^3
• 极化性: 34.91568 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.86
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5