(3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 792185
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H20N2O3/c1-10-3-4-14-12(7-10)13(8-11(2)18-14)17(22)19-6-5-15(20)16(21)9-19/h3-4,7-8,15-16,20-21H,5-6,9H2,1-2H3/t15-,16-/m0/s1
• InChIKey: JYWHNVPERQUSEV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(2,6-dimethylquinolin-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.696362
• LogD (pH = 7.4): 0.70138466
• Log P: 0.7014494
• 摩尔折射率: 83.3052 cm^3
• 极化性: 33.02018 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.95
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1