1-{1'-[2-(4-fluorophenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase ID: 844784
• Molecular Formular: C21H25FN4O3
• Molecular Mass: 400.4466032
• Monoisotopic Mass: 400.1910689
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1ccc(F)cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C21H25FN4O3/c1-29-13-19(28)26-9-6-17-20(24-14-23-17)21(26)7-10-25(11-8-21)18(27)12-15-2-4-16(22)5-3-15/h2-5,14H,6-13H2,1H3,(H,23,24)
• InChIKey: ZNUAXTIXLIAFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[2-(4-fluorophenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{1'-[2-(4-fluorophenyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• Synonyms: 1'-[(4-fluorophenyl)acetyl]-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): -0.3340446
• LogD (pH = 7.4): 0.10840122
• Log P: 0.12049478
• Molar Refractivity: 105.7558 cm^3
• Polarizability: 40.20636 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.06
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4