methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzoyl)piperidine-2-carboxylate

• ChemBase编号: 331814
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: N1(C(=O)c2cc(OC)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)OC
• InChI: InChI=1S/C15H19NO5/c1-20-12-5-3-4-10(8-12)14(18)16-7-6-11(17)9-13(16)15(19)21-2/h3-5,8,11,13,17H,6-7,9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: LZOABDHPJQNWKR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzoyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(3-methoxybenzoyl)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): 0.26746017
• LogD (pH = 7.4): 0.26746023
• Log P: 0.26746023
• 摩尔折射率: 75.7163 cm^3
• 极化性: 29.292328 Å^3
• 极化表面积: 76.07 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: 0.16
• LOG S: -1.47
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4