1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one

• ChemBase ID: 649973
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C12(c3nc[nH]c3CCN1)CN(C(=O)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C17H20N4O/c22-15-6-8-17(16-14(7-9-20-17)18-12-19-16)11-21(15)10-13-4-2-1-3-5-13/h1-5,12,20H,6-11H2,(H,18,19)
• InChIKey: OACJTHOLJKIQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one
• IUPAC Traditional name: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one
• Synonyms: 1'-benzyl-1,5,6,7-tetrahydro-6'H-spiro[imidazo[4,5-c]pyridine-4,3'-piperidin]-6'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1487792
• LogD (pH = 7.4): 0.31041467
• Log P: 0.71071386
• Molar Refractivity: 84.5443 cm^3
• Polarizability: 32.660873 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -2.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2