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

• ChemBase ID: 651991
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-15-4-3-5-16(23-15)12-24-10-7-20(8-11-24)19-17(21-14-22-19)6-9-25(20)18(26)13-27-2/h3-5,14H,6-13H2,1-2H3,(H,21,22)
• InChIKey: NHFSWMOWAUVJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[(6-methylpyridin-2-yl)methyl]-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'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3295403
• LogD (pH = 7.4): -0.6040486
• Log P: -0.36379856
• Molar Refractivity: 103.0713 cm^3
• Polarizability: 39.829258 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -1.79
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4