2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase ID: 858532
• Molecular Formular: C15H19ClFNO4
• Molecular Mass: 331.7670632
• Monoisotopic Mass: 331.09866399
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFNO4/c1-2-15(21)5-6-18(8-13(15)19)14(20)9-22-10-3-4-12(17)11(16)7-10/h3-4,7,13,19,21H,2,5-6,8-9H2,1H3/t13-,15-/m1/s1
• InChIKey: WELIWIKEAOJIKT-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.111578
• LogD (pH = 7.4): 1.1115775
• Log P: 1.111578
• Molar Refractivity: 79.2262 cm^3
• Polarizability: 31.020649 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.31
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4