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

• ChemBase ID: 388379
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1F)F)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-2-17(27)26-9-6-16-19(24-13-23-16)20(26)7-10-25(11-8-20)12-14-4-3-5-15(21)18(14)22/h3-5,13H,2,6-12H2,1H3,(H,23,24)
• InChIKey: CYJZOHZGSZQMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2,3-difluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(2,3-difluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 1'-(2,3-difluorobenzyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.095540695
• LogD (pH = 7.4): 1.5944265
• Log P: 1.8010931
• Molar Refractivity: 99.7652 cm^3
• Polarizability: 37.627327 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3