1'-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 607943
• Molecular Formular: C21H25FN6
• Molecular Mass: 380.4618032
• Monoisotopic Mass: 380.21247305
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnn(c1)c1ccccc1F)nc[nH]2
• InChI: InChI=1S/C21H25FN6/c1-26-9-6-18-20(24-15-23-18)21(26)7-10-27(11-8-21)13-16-12-25-28(14-16)19-5-3-2-4-17(19)22/h2-5,12,14-15H,6-11,13H2,1H3,(H,23,24)
• InChIKey: FIWAEBJEFYAJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.131883
• LogD (pH = 7.4): 0.6941874
• Log P: 1.8167795
• Molar Refractivity: 109.0124 cm^3
• Polarizability: 41.553894 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.47
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3