2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 482947
• Molecular Formular: C17H25F3N4O2
• Molecular Mass: 374.4012096
• Monoisotopic Mass: 374.19296072
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC(C(F)(F)F)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC(C(F)(F)F)C)nc[nH]2
• InChI: InChI=1S/C17H25F3N4O2/c1-12(17(18,19)20)9-23-7-4-16(5-8-23)15-13(21-11-22-15)3-6-24(16)14(25)10-26-2/h11-12H,3-10H2,1-2H3,(H,21,22)
• InChIKey: DVJGOBJWXLKZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4954655
• LogD (pH = 7.4): -0.47664428
• Log P: 0.22854021
• Molar Refractivity: 91.0714 cm^3
• Polarizability: 34.2422 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.78
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5