1'-benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 59620
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c12C3(NCCc1nc[nH]2)CCN(CC3)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C17H22N4/c1-2-4-14(5-3-1)12-21-10-7-17(8-11-21)16-15(6-9-20-17)18-13-19-16/h1-5,13,20H,6-12H2,(H,18,19)
• InChIKey: UCTBQJYYYGUAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-Benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]-pyridine-4,4'-piperidine]; 1'-benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

Database IDs

• MDL Number: MFCD09749783
• PubChem SID: 162064383
• PubChem CID: 12397503

CALCULATED PROPERTIES

• Acid pKa: 13.58813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.182235
• LogD (pH = 7.4): -0.49869525
• Log P: 1.0778856
• Molar Refractivity: 84.8234 cm^3
• Polarizability: 33.000217 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds