N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}propanamide

• ChemBase ID: 467697
• Molecular Formular: C27H32FN3O2
• Molecular Mass: 449.5602832
• Monoisotopic Mass: 449.2478555
• SMILES: c1(c(CN(C(=O)CC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O2/c1-3-25(33)30(15-13-20-9-11-23(28)12-10-20)17-22-16-21-7-4-6-19(2)26(21)29-27(22)31-14-5-8-24(32)18-31/h4,6-7,9-12,16,24,32H,3,5,8,13-15,17-18H2,1-2H3
• InChIKey: PAWPOQRRBFWULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}propanamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8546166
• LogD (pH = 7.4): 5.141658
• Log P: 5.146949
• Molar Refractivity: 130.2909 cm^3
• Polarizability: 50.436646 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -6.58
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6