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

• ChemBase ID: 426198
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27FN4O2/c1-29-17-5-4-16(18(23)12-17)13-26-10-7-22(8-11-26)20-19(24-14-25-20)6-9-27(22)21(28)15-2-3-15/h4-5,12,14-15H,2-3,6-11,13H2,1H3,(H,24,25)
• InChIKey: WGGSXSBCHLHAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2-fluoro-4-methoxybenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.39
• LOG S: -3.29
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.5735971
• LogD (pH = 7.4): 1.2537942
• Log P: 1.5799803
• Molar Refractivity: 108.7843 cm^3
• Polarizability: 41.571514 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.349982
• H Acceptors: 4
• H Donor: 1