N-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 748600
• Molecular Formular: C13H24N4O2S
• Molecular Mass: 300.42026
• Monoisotopic Mass: 300.16199703
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C13H24N4O2S/c1-4-13-14-10(2)12(15-13)9-17-7-5-11(6-8-17)16-20(3,18)19/h11,16H,4-9H2,1-3H3,(H,14,15)
• InChIKey: YDBCCIDHMZOCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.531396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8972037
• LogD (pH = 7.4): -1.0577345
• Log P: -0.80379236
• Molar Refractivity: 79.5187 cm^3
• Polarizability: 31.535612 Å^3
• Polar Surface Area: 78.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -1.54
• Polar Surface Area: 78.09 Å^2