3-({2-[1-(ethanesulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 675714
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(N1CC(c2n(Cc3cnccc3)ccn2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C16H22N4O2S/c1-2-23(21,22)20-9-4-6-15(13-20)16-18-8-10-19(16)12-14-5-3-7-17-11-14/h3,5,7-8,10-11,15H,2,4,6,9,12-13H2,1H3
• InChIKey: WLVQEQRXSSSZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(ethanesulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(ethanesulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-({2-[1-(ethylsulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23266357
• LogD (pH = 7.4): 0.5525924
• Log P: 0.5817809
• Molar Refractivity: 89.1228 cm^3
• Polarizability: 35.086803 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.05
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4