(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 728984
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C15H19F2NO4/c1-2-15(21)7-8-18(9-12(15)19)13(20)10-3-5-11(6-4-10)22-14(16)17/h3-6,12,14,19,21H,2,7-9H2,1H3/t12-,15-/m1/s1
• InChIKey: YQBZLVYEHCHVDH-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[4-(difluoromethoxy)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.471189
• LogD (pH = 7.4): 1.4711888
• Log P: 1.4711891
• 摩尔折射率: 75.3855 cm^3
• 极化性: 28.692795 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.4
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4