2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 423523
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H24FNO4/c1-12-11-19(7-5-17(12,22)6-8-23-2)16(21)10-13-3-4-15(20)14(18)9-13/h3-4,9,12,20,22H,5-8,10-11H2,1-2H3/t12-,17-/m1/s1
• InChIKey: WBANHKPLRWJCII-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8241425
• LogD (pH = 7.4): 0.78422725
• Log P: 0.82467633
• Molar Refractivity: 85.1177 cm^3
• Polarizability: 32.703445 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -1.77
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5