5-cyclopropanecarbonyl-1'-[(3-fluoro-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 643742
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27FN4O2/c1-29-19-5-2-15(12-17(19)23)13-26-10-7-22(8-11-26)20-18(24-14-25-20)6-9-27(22)21(28)16-3-4-16/h2,5,12,14,16H,3-4,6-11,13H2,1H3,(H,24,25)
• InChIKey: UMKJPLIDOWKKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(3-fluoro-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(3-fluoro-4-methoxybenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73485196
• LogD (pH = 7.4): 1.1583022
• Log P: 1.5799803
• Molar Refractivity: 108.7843 cm^3
• Polarizability: 41.571983 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -3.21
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4