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

• ChemBase ID: 547259
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(cc(cc1)C)F)CC2
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27FN4O/c1-15-2-3-17(18(23)12-15)13-26-10-7-22(8-11-26)20-19(24-14-25-20)6-9-27(22)21(28)16-4-5-16/h2-3,12,14,16H,4-11,13H2,1H3,(H,24,25)
• InChIKey: ZAXLUHMZLOKFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16458933
• LogD (pH = 7.4): 1.7584192
• Log P: 2.251073
• Molar Refractivity: 107.3623 cm^3
• Polarizability: 40.80054 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: 1.89
• LOG S: -3.6
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3