(3S,4R)-4-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine-3,4-diol

• ChemBase编号: 537338
• 分子式: C14H17F4NO3
• 平均质量: 323.2832928
• 单一同位素质量: 323.11445629
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H17F4NO3/c1-14(21)3-4-19(6-8(14)20)5-7-9(15)11(17)13(22-2)12(18)10(7)16/h8,20-21H,3-6H2,1-2H3/t8-,14+/m0/s1
• InChIKey: MLYHCTXEDMEHKQ-RMLUDKJBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.018306
• LogD (pH = 7.4): 1.2325734
• Log P: 1.2361207
• 摩尔折射率: 71.3891 cm^3
• 极化性: 26.86294 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.46
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3