1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 59621
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c12C3(NCCc1nc[nH]2)CCN(C(=O)C)CC3
• Canonical SMILES: CC(=O)N1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C12H18N4O/c1-9(17)16-6-3-12(4-7-16)11-10(2-5-15-12)13-8-14-11/h8,15H,2-7H2,1H3,(H,13,14)
• InChIKey: SUFIBPJTUVGMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1-(3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone; 1'-Acetyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]-pyridine-4,4'-piperidine]

Database IDs

• MDL Number: MFCD09749717
• PubChem SID: 162064384
• PubChem CID: 12397504

CALCULATED PROPERTIES

• Acid pKa: 13.588114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.317523
• LogD (pH = 7.4): -2.5314713
• Log P: -1.4196931
• Molar Refractivity: 64.482 cm^3
• Polarizability: 24.923904 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds