4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 413358
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2CC(c3ncc[nH]3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H24N4O3S/c1-19-26(24,25)16-7-4-14(5-8-16)6-9-17(23)22-12-2-3-15(13-22)18-20-10-11-21-18/h4-5,7-8,10-11,15,19H,2-3,6,9,12-13H2,1H3,(H,20,21)
• InChIKey: AGVOKLDIJBKIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19985418
• LogD (pH = 7.4): 0.9125221
• Log P: 0.95588344
• Molar Refractivity: 99.6745 cm^3
• Polarizability: 39.088173 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.5
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5