1-[2-(3-fluorophenyl)ethyl]-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 417093
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C2CN(C(=O)CC2)CCc2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H27FN4O2/c1-18-27-12-14-30(18)23-8-5-20(6-9-23)16-28-25(32)21-7-10-24(31)29(17-21)13-11-19-3-2-4-22(26)15-19/h2-6,8-9,12,14-15,21H,7,10-11,13,16-17H2,1H3,(H,28,32)
• InChIKey: ACAOXYBPJMLEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)ethyl]-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)ethyl]-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorophenyl)ethyl]-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6983722
• LogD (pH = 7.4): 2.5163417
• Log P: 2.6505594
• Molar Refractivity: 131.1461 cm^3
• Polarizability: 46.681767 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -5.54
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7