3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 682324
• Molecular Formular: C13H15F3N2O4
• Molecular Mass: 320.2644096
• Monoisotopic Mass: 320.09839163
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4/c14-13(15,16)10-2-1-8(11(21)17-10)12(22)18-4-3-7(6-19)9(20)5-18/h1-2,7,9,19-20H,3-6H2,(H,17,21)/t7-,9+/m1/s1
• InChIKey: GANGEGAWCAOMFX-APPZFPTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0034394
• LogD (pH = 7.4): 1.0010302
• Log P: 1.0034703
• Molar Refractivity: 70.474 cm^3
• Polarizability: 25.90616 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.48
• LOG S: -2.44
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3