5-ethyl-1'-(7-fluoro-4-methylquinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 620587
• Molecular Formular: C22H26FN5
• Molecular Mass: 379.4737432
• Monoisotopic Mass: 379.21722408
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc3c(c(c1)C)ccc(c3)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cc(C)c3c(n1)cc(cc3)F)nc[nH]2
• InChI: InChI=1S/C22H26FN5/c1-3-28-9-6-18-21(25-14-24-18)22(28)7-10-27(11-8-22)20-12-15(2)17-5-4-16(23)13-19(17)26-20/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,25)
• InChIKey: ARXLMHNCJAMKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9781852
• LogD (pH = 7.4): 2.951431
• Log P: 3.5199497
• Molar Refractivity: 110.5612 cm^3
• Polarizability: 42.457897 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.94
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2