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

• ChemBase ID: 492803
• Molecular Formular: C29H34FN3O2
• Molecular Mass: 475.5975632
• Monoisotopic Mass: 475.26350556
• SMILES: c1(c(CN(C(=O)CCC=C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O2/c1-3-4-10-27(35)32(17-15-22-11-13-25(30)14-12-22)19-24-18-23-8-5-7-21(2)28(23)31-29(24)33-16-6-9-26(34)20-33/h3,5,7-8,11-14,18,26,34H,1,4,6,9-10,15-17,19-20H2,2H3
• InChIKey: JWSARBKMKNUZNE-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}pent-4-enamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.439766
• LogD (pH = 7.4): 5.726807
• Log P: 5.732098
• Molar Refractivity: 139.537 cm^3
• Polarizability: 53.8843 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.55
• LOG S: -7.29
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 9