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

• ChemBase ID: 733412
• Molecular Formular: C30H32FN3O5
• Molecular Mass: 533.5905832
• Monoisotopic Mass: 533.23259936
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)c1cocc1)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cocc1)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C30H32FN3O5/c1-37-26-9-10-27(38-2)28-25(26)16-22(29(32-28)33-13-3-4-24(35)18-33)17-34(30(36)21-12-15-39-19-21)14-11-20-5-7-23(31)8-6-20/h5-10,12,15-16,19,24,35H,3-4,11,13-14,17-18H2,1-2H3
• InChIKey: QSSKPMWFDDORHJ-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}furan-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5895505
• LogD (pH = 7.4): 4.6117783
• Log P: 4.612069
• Molar Refractivity: 146.7331 cm^3
• Polarizability: 56.289547 Å^3
• Polar Surface Area: 88.27 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: 5.53
• LOG S: -6.37
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7