1-[1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 675383
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)CC1COCC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)CC1COCC1)nc[nH]2
• InChI: InChI=1S/C17H26N4O2/c1-13(22)21-6-2-15-16(19-12-18-15)17(21)4-7-20(8-5-17)10-14-3-9-23-11-14/h12,14H,2-11H2,1H3,(H,18,19)
• InChIKey: WAOXDXRVIZTQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[1'-(oxolan-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-acetyl-1'-(tetrahydrofuran-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3380194
• LogD (pH = 7.4): -2.5412261
• Log P: -0.8905449
• Molar Refractivity: 88.6866 cm^3
• Polarizability: 34.172714 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.47
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2