1-[1'-(2,6-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 581555
• Molecular Formular: C20H22F2N4O3
• Molecular Mass: 404.4104864
• Monoisotopic Mass: 404.16599702
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(F)cccc1F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(F)cccc1F)nc[nH]2
• InChI: InChI=1S/C20H22F2N4O3/c1-29-11-16(27)26-8-5-15-18(24-12-23-15)20(26)6-9-25(10-7-20)19(28)17-13(21)3-2-4-14(17)22/h2-4,12H,5-11H2,1H3,(H,23,24)
• InChIKey: JDJCKFRAGNSMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(2,6-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(2,6-difluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(2,6-difluorobenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.171508
• LogD (pH = 7.4): 0.27093777
• Log P: 0.28303134
• Molar Refractivity: 101.9208 cm^3
• Polarizability: 37.934597 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.9
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3