2-(4-ethoxyphenyl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 695335
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H30N4O2/c1-3-26-12-9-19-21(24-16-23-19)22(26)10-13-25(14-11-22)20(27)15-17-5-7-18(8-6-17)28-4-2/h5-8,16H,3-4,9-15H2,1-2H3,(H,23,24)
• InChIKey: RWDKAXNCQNIVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-[(4-ethoxyphenyl)acetyl]-5-ethyl-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): -0.5087331
• LogD (pH = 7.4): 0.98042804
• Log P: 1.4809647
• Molar Refractivity: 110.7752 cm^3
• Polarizability: 42.54556 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.2
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5