(3S,4S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 500817
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H18FN3O3/c1-16(23)6-7-20(9-14(16)21)15(22)13-8-12(18-19-13)10-4-2-3-5-11(10)17/h2-5,8,14,21,23H,6-7,9H2,1H3,(H,18,19)/t14-,16-/m0/s1
• InChIKey: DFESVBBXIKGCSK-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5794149
• LogD (pH = 7.4): 0.5700596
• Log P: 0.5795426
• Molar Refractivity: 82.9349 cm^3
• Polarizability: 32.186714 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.13
• LOG S: -2.95
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2