5-methanesulfonyl-1'-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 542594
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O2S/c1-15-7-4-12(5-8-15)11-10(13-9-14-11)3-6-16(12)19(2,17)18/h9H,3-8H2,1-2H3,(H,13,14)
• InChIKey: OCXRPROSNVXOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-methyl-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3378315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7379074
• LogD (pH = 7.4): -1.8424007
• Log P: -1.414281
• Molar Refractivity: 73.6939 cm^3
• Polarizability: 29.130604 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -1.3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0