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

• ChemBase ID: 59622
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c12C3(NCCc1nc[nH]2)CCN(CC3)C
• Canonical SMILES: CN1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C11H18N4/c1-15-6-3-11(4-7-15)10-9(2-5-14-11)12-8-13-10/h8,14H,2-7H2,1H3,(H,12,13)
• InChIKey: WOIWXSLYRYEWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65092-19-5
• MDL Number: MFCD09791407; MFCD09749716
• PubChem SID: 162064385
• PubChem CID: 12397502

CALCULATED PROPERTIES

• Acid pKa: 13.588133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.844349
• LogD (pH = 7.4): -2.3235083
• Log P: -0.6465875
• Molar Refractivity: 60.2108 cm^3
• Polarizability: 23.388693 Å^3
• Polar Surface Area: 43.95 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