5-cyclobutanecarbonyl-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 501705
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N6O/c1-2-26-13-9-22-18(26)14-25-11-7-21(8-12-25)19-17(23-15-24-19)6-10-27(21)20(28)16-4-3-5-16/h9,13,15-16H,2-8,10-12,14H2,1H3,(H,23,24)
• InChIKey: ICRANVJQXSVTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(1-ethylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98387206
• LogD (pH = 7.4): 0.4507052
• Log P: 0.5746987
• Molar Refractivity: 108.6328 cm^3
• Polarizability: 41.64018 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.7
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4