(3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol

• ChemBase编号: 726660
• 分子式: C16H19F4NO4
• 平均质量: 365.3199728
• 单一同位素质量: 365.12502097
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F4NO4/c1-2-15(24)7-8-21(9-12(15)22)13(23)10-5-3-4-6-11(10)25-16(19,20)14(17)18/h3-6,12,14,22,24H,2,7-9H2,1H3/t12-,15-/m1/s1
• InChIKey: LVTVLMDSUGUTMP-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8589053
• LogD (pH = 7.4): 1.858905
• Log P: 1.8589054
• 摩尔折射率: 80.5021 cm^3
• 极化性: 30.242271 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5