(3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 858492
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN2O3/c1-16(22)7-8-19(9-13(16)20)15(21)12-6-5-10-3-2-4-11(17)14(10)18-12/h2-6,13,20,22H,7-9H2,1H3/t13-,16+/m0/s1
• InChIKey: CFVXSCWEMQXDMB-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86578673
• LogD (pH = 7.4): 0.8657864
• Log P: 0.86578673
• 摩尔折射率: 78.1551 cm^3
• 极化性: 31.026037 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: 0.2
• LOG S: -2.9
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1