methyl (2R,4S)-4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 841294
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)noc(c1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N2O5/c1-23-17(22)14-9-12(20)7-8-19(14)16(21)13-10-15(24-18-13)11-5-3-2-4-6-11/h2-6,10,12,14,20H,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: RHFJXUSJUVYRRK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-phenylisoxazol-3-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7427537
• LogD (pH = 7.4): 0.7427537
• Log P: 0.7427537
• 摩尔折射率: 85.3368 cm^3
• 极化性: 33.690334 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4