4-({2-[1-(ethanesulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 580079
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)Cc2ccncc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C16H22N4O2S/c1-2-23(21,22)20-10-5-15(6-11-20)16-18-9-12-19(16)13-14-3-7-17-8-4-14/h3-4,7-9,12,15H,2,5-6,10-11,13H2,1H3
• InChIKey: KREWNRLSWRRVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(ethanesulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({2-[1-(ethanesulfonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-({2-[1-(ethylsulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50379306
• LogD (pH = 7.4): 0.3925876
• Log P: 0.42587343
• Molar Refractivity: 89.2768 cm^3
• Polarizability: 35.085304 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: 0.79
• LOG S: -1.01
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4