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

• ChemBase ID: 762097
• Molecular Formular: C32H38FN5O4
• Molecular Mass: 575.6736232
• Monoisotopic Mass: 575.29078294
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1)C)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C32H38FN5O4/c1-22-12-17-38(35-22)18-14-30(40)36(16-13-23-6-8-25(33)9-7-23)20-24-19-27-28(41-2)10-11-29(42-3)31(27)34-32(24)37-15-4-5-26(39)21-37/h6-12,17,19,26,39H,4-5,13-16,18,20-21H2,1-3H3
• InChIKey: YKTXQHVFPJHEKG-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}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.06487
• LogD (pH = 7.4): 4.0881624
• Log P: 4.088467
• Molar Refractivity: 171.2424 cm^3
• Polarizability: 61.882557 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.38
• LOG S: -7.53
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 9