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

• ChemBase编号: 430175
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: N1(C(=O)c2cnccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cccnc1
• InChI: InChI=1S/C13H16N2O4/c1-19-13(18)11-7-10(16)4-6-15(11)12(17)9-3-2-5-14-8-9/h2-3,5,8,10-11,16H,4,6-7H2,1H3/t10-,11+/m0/s1
• InChIKey: NABFYSQMRFJOAQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(pyridin-3-ylcarbonyl)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): -0.7974193
• LogD (pH = 7.4): -0.7926028
• Log P: -0.79254097
• 摩尔折射率: 67.0962 cm^3
• 极化性: 25.89195 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.45
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3