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

• ChemBase ID: 660030
• Molecular Formular: C34H38FN3O5
• Molecular Mass: 587.6810232
• Monoisotopic Mass: 587.27954955
• SMILES: c1(c(CN(C(=O)c2c(c(c(cc2)OC)OC)OC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C34H38FN3O5/c1-22-7-5-8-24-19-25(33(36-30(22)24)37-17-6-9-27(39)21-37)20-38(18-16-23-10-12-26(35)13-11-23)34(40)28-14-15-29(41-2)32(43-4)31(28)42-3/h5,7-8,10-15,19,27,39H,6,9,16-18,20-21H2,1-4H3
• InChIKey: GWHLPMOWQCLSKR-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}-2,3,4-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.5352783
• LogD (pH = 7.4): 5.8222837
• Log P: 5.827574
• Molar Refractivity: 165.7241 cm^3
• Polarizability: 63.687386 Å^3
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.76
• LOG S: -7.22
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 7