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

• ChemBase ID: 368120
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1ccccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-28-14-19(27)25-10-7-17-20(23-15-22-17)21(25)8-11-24(12-9-21)18(26)13-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,23)
• InChIKey: HYWKIMRUXXXZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.5394 cm^3
• Polarizability: 40.496647 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47674653
• LogD (pH = 7.4): -0.03430072
• Log P: -0.022207158

供应商提供(Chembridge)

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.88