1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-phenoxybutan-1-one

• ChemBase ID: 690436
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-17(27)26-12-9-19-21(24-16-23-19)22(26)10-13-25(14-11-22)20(28)8-5-15-29-18-6-3-2-4-7-18/h2-4,6-7,16H,5,8-15H2,1H3,(H,23,24)
• InChIKey: GXIKFEQUWXEDCD-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}-4-phenoxybutan-1-one
• IUPAC Traditional name: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-phenoxybutan-1-one
• Synonyms: 5-acetyl-1'-(4-phenoxybutanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09440473
• LogD (pH = 7.4): 0.34805763
• Log P: 0.36015207
• Molar Refractivity: 109.7806 cm^3
• Polarizability: 42.32132 Å^3
• Polar Surface Area: 78.53 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: 1.69
• LOG S: -3.53
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5