1-[1'-(3-fluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 735836
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C20H23FN4O3/c1-28-12-17(26)25-8-5-16-18(23-13-22-16)20(25)6-9-24(10-7-20)19(27)14-3-2-4-15(21)11-14/h2-4,11,13H,5-10,12H2,1H3,(H,22,23)
• InChIKey: RYECOYPJHNUXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-fluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(3-fluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(3-fluorobenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31421003
• LogD (pH = 7.4): 0.12823583
• Log P: 0.14032939
• Molar Refractivity: 101.7044 cm^3
• Polarizability: 38.16999 Å^3
• Polar Surface Area: 78.53 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: 0.3
• LOG S: -3.58
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3