(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 535206
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c17-14-3-1-11(2-4-14)16-13(7-18-19-16)8-20-6-5-12(10-21)15(22)9-20/h1-4,7,12,15,21-22H,5-6,8-10H2,(H,18,19)/t12-,15-/m1/s1
• InChIKey: LILRQBWGOBWCON-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5167117
• LogD (pH = 7.4): 0.25733215
• Log P: 1.1399176
• Molar Refractivity: 83.0737 cm^3
• Polarizability: 32.658318 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -0.83
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4