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

• ChemBase ID: 770669
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCOCC1)nc[nH]2
• InChI: InChI=1S/C19H28N4O4/c1-26-12-16(24)23-7-2-15-17(21-13-20-15)19(23)5-8-22(9-6-19)18(25)14-3-10-27-11-4-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: PKCAUJJXOAWUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(oxane-4-carbonyl)-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'-(oxane-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8900813
• LogD (pH = 7.4): -1.4476347
• Log P: -1.4355412
• Molar Refractivity: 99.5682 cm^3
• Polarizability: 38.29152 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.83
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 3