(3S,4R)-1-(2-fluoro-6-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 818125
• 分子式: C13H16FNO4
• 平均质量: 269.2688432
• 单一同位素质量: 269.10633622
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)O)c1c(F)cccc1O
• Canonical SMILES: Oc1cccc(c1C(=O)N1CC[C@@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C13H16FNO4/c1-13(19)5-6-15(7-10(13)17)12(18)11-8(14)3-2-4-9(11)16/h2-4,10,16-17,19H,5-7H2,1H3/t10-,13+/m0/s1
• InChIKey: UQMHKRMJJLDPCA-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-fluoro-6-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2-fluoro-6-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(2-fluoro-6-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 7.3965364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.66328263
• LogD (pH = 7.4): 0.36933383
• Log P: 0.66871643
• 摩尔折射率: 66.5867 cm^3
• 极化性: 25.136862 Å^3
• 极化表面积: 81.0 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: 3
• Log P: -0.15
• LOG S: -0.46
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1