methyl (2R,4S)-4-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 763343
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C14H18N2O5/c1-20-12-7-9(3-5-15-12)13(18)16-6-4-10(17)8-11(16)14(19)21-2/h3,5,7,10-11,17H,4,6,8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: MRAHPANEPLLTKG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(2-methoxyisonicotinoyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3557786
• LogD (pH = 7.4): -0.35575497
• Log P: -0.35575467
• 摩尔折射率: 73.8729 cm^3
• 极化性: 28.447851 Å^3
• 极化表面积: 88.96 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: -0.39
• LOG S: -2.32
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4