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

• ChemBase ID: 472333
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1cc(F)ccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-27-13-18(26)25-8-5-17-19(23-14-22-17)20(25)6-9-24(10-7-20)12-15-3-2-4-16(21)11-15/h2-4,11,14H,5-10,12-13H2,1H3,(H,22,23)
• InChIKey: DHRTUAPQXOWBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(3-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{1'-[(3-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• Synonyms: 1'-(3-fluorobenzyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.752631
• LogD (pH = 7.4): 0.19871357
• Log P: 0.7837337
• Molar Refractivity: 101.3753 cm^3
• Polarizability: 38.63712 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: 0.96
• LOG S: -2.73
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4