1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 713947
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c1-12-9-15(21)13-5-3-4-6-14(13)20(12)11-17(23)19-8-7-18(2,24)16(22)10-19/h3-6,9,16,22,24H,7-8,10-11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FBLYFXFEXFQYJA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• Synonyms: 1-{2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.014668344
• LogD (pH = 7.4): 0.01466908
• Log P: 0.014669467
• Molar Refractivity: 92.2324 cm^3
• Polarizability: 34.38858 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.27
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2