(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 568523
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 346.16927083
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H23FN2O3/c1-13-12-22(10-8-19(13,24)9-11-25-2)18(23)16-7-6-14-4-3-5-15(20)17(14)21-16/h3-7,13,24H,8-12H2,1-2H3/t13-,19-/m1/s1
• InChIKey: FOPXKVNEIIERBP-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6915812
• LogD (pH = 7.4): 1.6915812
• Log P: 1.6915812
• Molar Refractivity: 92.6347 cm^3
• Polarizability: 36.604866 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.47
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4