(3R,4R)-4-amino-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase ID: 537715
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O2/c16-10-3-1-9(2-4-10)12-7-13(19-18-12)15(22)20-6-5-11(17)14(21)8-20/h1-4,7,11,14,21H,5-6,8,17H2,(H,18,19)/t11-,14-/m1/s1
• InChIKey: RXEOUIUOBFZDBP-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.78492
• LogD (pH = 7.4): -1.7709779
• Log P: -0.48464376
• Molar Refractivity: 79.9542 cm^3
• Polarizability: 31.221788 Å^3
• Polar Surface Area: 95.24 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: -1.3
• LOG S: -1.62
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 2