1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 339202
• Molecular Formular: C14H17F3N2O4
• Molecular Mass: 334.2909896
• Monoisotopic Mass: 334.11404169
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4/c1-13(23)4-5-18(7-10(13)20)12(22)8-19-6-9(14(15,16)17)2-3-11(19)21/h2-3,6,10,20,23H,4-5,7-8H2,1H3/t10-,13+/m0/s1
• InChIKey: XRYPTRYRWPKDTG-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1249393
• LogD (pH = 7.4): -1.1249397
• Log P: -1.1249393
• Molar Refractivity: 75.3163 cm^3
• Polarizability: 27.811008 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.09
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3