5-ethyl-1'-(3-fluoro-4-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 578123
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)OC)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-3-25-9-6-16-18(23-13-22-16)20(25)7-10-24(11-8-20)19(26)14-4-5-17(27-2)15(21)12-14/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: GWIFOHNGQWQOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68180436
• LogD (pH = 7.4): 0.8011089
• Log P: 1.2866933
• Molar Refractivity: 102.1916 cm^3
• Polarizability: 38.33743 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.51
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3