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

• ChemBase ID: 842202
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccc1F)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-18-7-2-1-4-17(18)14-26-12-9-22(10-13-26)20-19(24-15-25-20)8-11-27(22)21(28)16-5-3-6-16/h1-2,4,7,15-16H,3,5-6,8-14H2,(H,24,25)
• InChIKey: DRBRVUSSSVDISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20756954
• LogD (pH = 7.4): 1.7059067
• Log P: 2.1822202
• Molar Refractivity: 106.9221 cm^3
• Polarizability: 40.876434 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