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

• ChemBase ID: 553906
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(cc(c1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(C)cc(c1)C)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-15-10-16(2)12-17(11-15)21(28)25-8-5-22(6-9-25)20-18(23-14-24-20)4-7-26(22)19(27)13-29-3/h10-12,14H,4-9,13H2,1-3H3,(H,23,24)
• InChIKey: HRTCZIZGDLUQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3,5-dimethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(3,5-dimethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(3,5-dimethylbenzoyl)-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): 0.5699307
• LogD (pH = 7.4): 1.0123767
• Log P: 1.0244702
• Molar Refractivity: 111.5704 cm^3
• Polarizability: 41.970123 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: 0.97
• LOG S: -2.92
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3