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

• ChemBase ID: 549512
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)COc1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-25-11-8-18-20(23-15-22-18)21(25)9-12-24(13-10-21)19(26)14-27-17-6-4-16(2)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: OIUSWCHPSOBJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5118839
• LogD (pH = 7.4): 0.977277
• Log P: 1.4778131
• Molar Refractivity: 105.8448 cm^3
• Polarizability: 40.630104 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: 2.24
• LOG S: -3.8
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4