N-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 478869
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(NC1CCN(Cc2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H22N4O2S/c1-23(21,22)18-15-6-9-19(10-7-15)12-14-2-4-16(5-3-14)20-11-8-17-13-20/h2-5,8,11,13,15,18H,6-7,9-10,12H2,1H3
• InChIKey: ZUBXUSCIVAKDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-{1-[4-(1H-imidazol-1-yl)benzyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6235955
• LogD (pH = 7.4): -0.45247373
• Log P: 0.20287028
• Molar Refractivity: 100.9757 cm^3
• Polarizability: 36.406475 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -1.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4