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

• ChemBase ID: 60020
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: c12C3(NCCc1nc[nH]2)CCN(CC3)CCC
• Canonical SMILES: CCCN1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C13H22N4/c1-2-7-17-8-4-13(5-9-17)12-11(3-6-16-13)14-10-15-12/h10,16H,2-9H2,1H3,(H,14,15)
• InChIKey: ADQXPGUBBIISIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09749785
• PubChem SID: 162025761
• PubChem CID: 16394971

CALCULATED PROPERTIES

• Acid pKa: 13.58815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2960978
• LogD (pH = 7.4): -1.8370818
• Log P: 0.23274286
• Molar Refractivity: 69.4834 cm^3
• Polarizability: 27.07503 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