N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 698475
• Molecular Formular: C29H31FN4O4S
• Molecular Mass: 550.6442432
• Monoisotopic Mass: 550.20500471
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)c1scnc1)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C29H31FN4O4S/c1-37-24-9-10-25(38-2)27-23(24)14-20(28(32-27)33-12-3-4-22(35)17-33)16-34(29(36)26-15-31-18-39-26)13-11-19-5-7-21(30)8-6-19/h5-10,14-15,18,22,35H,3-4,11-13,16-17H2,1-2H3
• InChIKey: UGDMHGNDHZFGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.240533
• LogD (pH = 7.4): 4.262765
• Log P: 4.263056
• Molar Refractivity: 149.2122 cm^3
• Polarizability: 57.228554 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.07
• LOG S: -6.17
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 7