1-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 597904
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(ncn1CCN1CC(C(=O)N)CCC1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c21-19(27)16-7-4-10-25(13-16)11-12-26-14-24-17(15-5-2-1-3-6-15)18(26)20-22-8-9-23-20/h1-3,5-6,8-9,14,16H,4,7,10-13H2,(H2,21,27)(H,22,23)
• InChIKey: LBCRSGMLMGGRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-[2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3044236
• LogD (pH = 7.4): -0.5696598
• Log P: 1.3785489
• Molar Refractivity: 114.6768 cm^3
• Polarizability: 41.848454 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.02
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 6