N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 819548
• Molecular Formular: C26H28N6O
• Molecular Mass: 440.54012
• Monoisotopic Mass: 440.23245955
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3nc4c(nc3C)cccc4)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C26H28N6O/c1-18-25(30-24-8-4-3-7-23(24)28-18)17-31-14-5-6-20(16-31)26(33)29-21-9-11-22(12-10-21)32-15-13-27-19(32)2/h3-4,7-13,15,20H,5-6,14,16-17H2,1-2H3,(H,29,33)
• InChIKey: FGFBBJPQHNTXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3088125
• LogD (pH = 7.4): 2.253951
• Log P: 3.0028665
• Molar Refractivity: 138.9567 cm^3
• Polarizability: 51.181583 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.68
• LOG S: -5.76
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5