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

• ChemBase编号: 467748
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H22FNO3/c1-2-20(25)10-11-22(13-18(20)23)19(24)15-8-6-14(7-9-15)16-4-3-5-17(21)12-16/h3-9,12,18,23,25H,2,10-11,13H2,1H3/t18-,20-/m1/s1
• InChIKey: DOEXUSCFRNWQAB-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-(3-fluorophenyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-(3-fluorophenyl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(3'-fluorobiphenyl-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4920294
• LogD (pH = 7.4): 2.492029
• Log P: 2.4920294
• 摩尔折射率: 94.266 cm^3
• 极化性: 37.153477 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3