1-{1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 708186
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1F)F)C)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-13-3-4-15(18(22)17(13)21)11-25-9-6-20(7-10-25)19-16(23-12-24-19)5-8-26(20)14(2)27/h3-4,12H,5-11H2,1-2H3,(H,23,24)
• InChIKey: RUTKEZRLGJHVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1'-[(2,3-difluoro-4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-acetyl-1'-(2,3-difluoro-4-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33655527
• LogD (pH = 7.4): 1.3867662
• Log P: 1.6139786
• Molar Refractivity: 100.1795 cm^3
• Polarizability: 37.555084 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.19
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2