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

• ChemBase ID: 635982
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25FN4O2/c1-17-26-12-13-29(17)21-9-6-18(7-10-21)14-27-24(31)20-8-11-23(30)28(16-20)15-19-4-2-3-5-22(19)25/h2-7,9-10,12-13,20H,8,11,14-16H2,1H3,(H,27,31)
• InChIKey: PWORMTILDJAMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.409711
• LogD (pH = 7.4): 2.2276804
• Log P: 2.3618982
• Molar Refractivity: 126.3911 cm^3
• Polarizability: 44.839996 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -5.04
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6