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

• ChemBase ID: 599085
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-18-6-1-3-16(13-18)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)17-4-2-5-17/h1,3,6,13,15,17H,2,4-5,7-12,14H2,(H,24,25)
• InChIKey: DUCIVCFTBKMAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(3-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(3-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(3-fluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35415578
• LogD (pH = 7.4): 1.5971981
• Log P: 2.1822202
• Molar Refractivity: 106.9221 cm^3
• Polarizability: 40.876564 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3