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

• ChemBase ID: 605660
• Molecular Formular: C17H30N4O2S
• Molecular Mass: 354.5107
• Monoisotopic Mass: 354.20894722
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H30N4O2S/c1-3-4-5-6-10-20-12-8-17(9-13-20)16-15(18-14-19-16)7-11-21(17)24(2,22)23/h14H,3-13H2,1-2H3,(H,18,19)
• InChIKey: NTFLENGLMNLDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2414727
• LogD (pH = 7.4): -0.25656655
• Log P: 0.7987554
• Molar Refractivity: 96.7695 cm^3
• Polarizability: 38.308014 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.77
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5