1'-(2,4-difluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 380386
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(cc(cc1)F)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1F)F)nc[nH]2
• InChI: InChI=1S/C19H22F2N4O/c1-2-25-8-5-16-17(23-12-22-16)19(25)6-9-24(10-7-19)18(26)14-4-3-13(20)11-15(14)21/h3-4,11-12H,2,5-10H2,1H3,(H,22,23)
• InChIKey: GGTFMOWMEYRBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,4-difluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,4-difluorobenzoyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2,4-difluorobenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34208247
• LogD (pH = 7.4): 1.1285425
• Log P: 1.5870665
• Molar Refractivity: 95.9448 cm^3
• Polarizability: 35.521564 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2