methyl (2R,4S)-4-hydroxy-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylate

• ChemBase编号: 440930
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CCOc1c(C)cccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CCOc1ccccc1C
• InChI: InChI=1S/C17H23NO5/c1-12-5-3-4-6-15(12)23-10-8-16(20)18-9-7-13(19)11-14(18)17(21)22-2/h3-6,13-14,19H,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JICDBJMNPBHHMX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83829474
• LogD (pH = 7.4): 0.83829474
• Log P: 0.83829474
• 摩尔折射率: 84.2853 cm^3
• 极化性: 33.092773 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6