(3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 630611
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-13-12-23(9-7-19(13,25)8-10-26-2)18(24)17-11-16(21-22-17)14-5-3-4-6-15(14)20/h3-6,11,13,25H,7-10,12H2,1-2H3,(H,21,22)/t13-,19-/m1/s1
• InChIKey: CPQCHXAROCAPLK-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.047261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.40521
• LogD (pH = 7.4): 1.3959006
• Log P: 1.4053371
• Molar Refractivity: 97.4145 cm^3
• Polarizability: 37.76031 Å^3
• Polar Surface Area: 78.45 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: 0.8
• LOG S: -2.52
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5