2-methoxy-1-{1'-[(4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 516505
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-16-3-5-17(6-4-16)13-24-11-8-21(9-12-24)20-18(22-15-23-20)7-10-25(21)19(26)14-27-2/h3-6,15H,7-14H2,1-2H3,(H,22,23)
• InChIKey: AAIIZPNSRXKENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[(4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{1'-[(4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(4-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9042344
• LogD (pH = 7.4): 0.061484437
• Log P: 1.1544532
• Molar Refractivity: 106.2001 cm^3
• Polarizability: 40.719875 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4