1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one

• ChemBase ID: 657243
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: N1(C(=O)CCSc2nc3c(c(c2)C)cc(cc3)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)SCCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H26N2O3S/c1-13-4-5-16-15(10-13)14(2)11-18(21-16)26-9-6-19(24)22-8-7-20(3,25)17(23)12-22/h4-5,10-11,17,23,25H,6-9,12H2,1-3H3/t17-,20+/m0/s1
• InChIKey: HOUIALGGJWNACJ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one
• Synonyms: (3S*,4R*)-1-{3-[(4,6-dimethylquinolin-2-yl)thio]propanoyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5325751
• LogD (pH = 7.4): 2.5402875
• Log P: 2.5403872
• Molar Refractivity: 105.0425 cm^3
• Polarizability: 41.81729 Å^3
• Polar Surface Area: 73.66 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: 2.78
• LOG S: -4.3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4