5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 556425
• Molecular Formular: C22H26F2N4O
• Molecular Mass: 400.4648464
• Monoisotopic Mass: 400.20746791
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1F)F)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26F2N4O/c1-14-2-3-16(19(24)18(14)23)12-27-10-7-22(8-11-27)20-17(25-13-26-20)6-9-28(22)21(29)15-4-5-15/h2-3,13,15H,4-12H2,1H3,(H,25,26)
• InChIKey: GRBMQIQIHLBPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2,3-difluoro-4-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44324332
• LogD (pH = 7.4): 2.1665628
• Log P: 2.3937747
• Molar Refractivity: 107.5787 cm^3
• Polarizability: 40.50265 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: 1.85
• LOG S: -3.7
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3