(3R,4R)-4-amino-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 848648
• Molecular Formular: C13H16F4N2O
• Molecular Mass: 292.2725528
• Monoisotopic Mass: 292.11987602
• SMILES: C(c1cc(c(CN2C[C@H]([C@@H](CC2)N)O)cc1)F)(F)(F)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C13H16F4N2O/c14-10-5-9(13(15,16)17)2-1-8(10)6-19-4-3-11(18)12(20)7-19/h1-2,5,11-12,20H,3-4,6-7,18H2/t11-,12-/m1/s1
• InChIKey: AHTCGPUJPCGEGM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[2-fluoro-4-(trifluoromethyl)benzyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3985658
• LogD (pH = 7.4): -0.8931551
• Log P: 1.4560761
• Molar Refractivity: 67.2697 cm^3
• Polarizability: 25.190054 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -1.11
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3