1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 430907
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-14(25)24-10-7-16-18(22-13-21-16)20(24)8-11-23(12-9-20)19(27)17(26)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,21,22)
• InChIKey: MVUNHLFIWAKJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• Synonyms: 2-(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42314884
• LogD (pH = 7.4): 0.019313317
• Log P: 0.03140776
• Molar Refractivity: 99.9761 cm^3
• Polarizability: 38.021885 Å^3
• Polar Surface Area: 86.37 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: 0.08
• LOG S: -3.25
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2