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

• ChemBase ID: 500650
• Molecular Formular: C33H35FN4O3
• Molecular Mass: 554.6544032
• Monoisotopic Mass: 554.26931922
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)c1ccc(cc1)NC(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C33H35FN4O3/c1-22-5-3-6-26-19-27(32(36-31(22)26)37-17-4-7-30(40)21-37)20-38(18-16-24-8-12-28(34)13-9-24)33(41)25-10-14-29(15-11-25)35-23(2)39/h3,5-6,8-15,19,30,40H,4,7,16-18,20-21H2,1-2H3,(H,35,39)
• InChIKey: NNYNLPMYXUKXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.246002
• LogD (pH = 7.4): 5.5330076
• Log P: 5.538298
• Molar Refractivity: 161.1975 cm^3
• Polarizability: 61.005672 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.76
• LOG S: -8.3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 8