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

• ChemBase ID: 549559
• Molecular Formular: C27H32FN3O3
• Molecular Mass: 465.5596832
• Monoisotopic Mass: 465.24277012
• SMILES: c1(c(CN(C(=O)COC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O3/c1-19-5-3-6-21-15-22(27(29-26(19)21)31-13-4-7-24(32)17-31)16-30(25(33)18-34-2)14-12-20-8-10-23(28)11-9-20/h3,5-6,8-11,15,24,32H,4,7,12-14,16-18H2,1-2H3
• InChIKey: MXSFNDGKNHALQL-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-methoxyacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-methoxyacetamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9799635
• LogD (pH = 7.4): 4.2670007
• Log P: 4.2722917
• Molar Refractivity: 132.1174 cm^3
• Polarizability: 51.125664 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.77
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7