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

• ChemBase ID: 340098
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccc1F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25FN4O/c22-17-4-2-1-3-16(17)13-25-11-8-21(9-12-25)19-18(23-14-24-19)7-10-26(21)20(27)15-5-6-15/h1-4,14-15H,5-13H2,(H,23,24)
• InChIKey: IOJJVACZRFPSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-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): -0.65213764
• LogD (pH = 7.4): 1.2613381
• Log P: 1.7376515
• Molar Refractivity: 102.3211 cm^3
• Polarizability: 39.038387 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: 1.43
• LOG S: -3.11
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3