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

• ChemBase ID: 588615
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)F
• InChI: InChI=1S/C19H20F2N4O2/c1-12(26)25-7-4-16-17(23-11-22-16)19(25)5-8-24(9-6-19)18(27)14-10-13(20)2-3-15(14)21/h2-3,10-11H,4-9H2,1H3,(H,22,23)
• InChIKey: CVIDQPLTWFVGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0025962372
• LogD (pH = 7.4): 0.44505844
• Log P: 0.45715287
• Molar Refractivity: 95.4674 cm^3
• Polarizability: 35.36237 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -3.33
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1