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

• ChemBase ID: 680224
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1ccc(cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-16-3-5-17(6-4-16)13-19(27)25-11-8-22(9-12-25)21-18(23-15-24-21)7-10-26(22)20(28)14-29-2/h3-6,15H,7-14H2,1-2H3,(H,23,24)
• InChIKey: WKJCWBBDGVXMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[2-(4-methylphenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{1'-[2-(4-methylphenyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(4-methylphenyl)acetyl]-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): 0.036674846
• LogD (pH = 7.4): 0.47912067
• Log P: 0.49121425
• Molar Refractivity: 110.5806 cm^3
• Polarizability: 42.2582 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: 1.51
• LOG S: -3.38
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4