3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol

• ChemBase ID: 857458
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)22-8-5-16-17(20-13-19-16)18(22)6-9-21(10-7-18)12-14-3-2-4-15(23)11-14/h2-4,11,13,23H,5-10,12H2,1H3,(H,19,20)
• InChIKey: VBHFZXHZMQGZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• IUPAC Traditional name: 3-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• Synonyms: 3-{[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1361775
• LogD (pH = 7.4): -0.3198538
• Log P: -0.11593977
• Molar Refractivity: 100.2874 cm^3
• Polarizability: 39.30913 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -0.67
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2