5-methanesulfonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 820308
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-14-4-3-5-15(21-14)12-22-10-7-18(8-11-22)17-16(19-13-20-17)6-9-23(18)26(2,24)25/h3-5,13H,6-12H2,1-2H3,(H,19,20)
• InChIKey: JPEVDDCXMPIQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(6-methylpyridin-2-yl)methyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2431183
• LogD (pH = 7.4): -0.80028856
• Log P: -0.6946382
• Molar Refractivity: 100.2189 cm^3
• Polarizability: 39.565975 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -1.01
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2