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

• ChemBase ID: 695689
• Molecular Formular: C14H16ClF3N2O4
• Molecular Mass: 368.7360496
• Monoisotopic Mass: 368.07506934
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C(F)(F)F
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O4/c1-13(24)2-3-19(6-10(13)21)11(22)7-20-5-8(14(16,17)18)4-9(15)12(20)23/h4-5,10,21,24H,2-3,6-7H2,1H3/t10-,13+/m0/s1
• InChIKey: KJKXSELVZBDNNL-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46415362
• LogD (pH = 7.4): -0.46415398
• Log P: -0.46415362
• Molar Refractivity: 80.1076 cm^3
• Polarizability: 29.779375 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: 0.88
• LOG S: -2.64
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3