methyl (2R,4S)-4-hydroxy-1-[(6-methoxypyridin-3-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 445853
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cnc(cc1)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(nc1)OC
• InChI: InChI=1S/C14H20N2O4/c1-19-13-4-3-10(8-15-13)9-16-6-5-11(17)7-12(16)14(18)20-2/h3-4,8,11-12,17H,5-7,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: RZBJDTWKROAYMD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(6-methoxypyridin-3-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(6-methoxypyridin-3-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(6-methoxypyridin-3-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039693743
• LogD (pH = 7.4): 0.28154027
• Log P: 0.28764966
• 摩尔折射率: 73.5438 cm^3
• 极化性: 28.897532 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.55
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5