(3R,4R)-4-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-ol

• ChemBase ID: 568692
• Molecular Formular: C14H16F4N2O3
• Molecular Mass: 336.2820528
• Monoisotopic Mass: 336.10970526
• SMILES: C(=O)(N1C[C@H]([C@@H](CC1)N)O)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C14H16F4N2O3/c15-13(16)14(17,18)23-11-4-2-1-3-8(11)12(22)20-6-5-9(19)10(21)7-20/h1-4,9-10,13,21H,5-7,19H2/t9-,10-/m1/s1
• InChIKey: WSERRINSRYFLQF-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0294812
• LogD (pH = 7.4): -1.0211881
• Log P: 0.94892454
• Molar Refractivity: 72.9974 cm^3
• Polarizability: 27.451433 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.08
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4