N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 642039
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCc1nc[nH]c1C)c1cc(C(=O)N2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-4-8-22(11-13)18(23)15-6-3-7-16(9-15)26(24,25)21-10-17-14(2)19-12-20-17/h3,6-7,9,12-13,21H,4-5,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: QDYURVCKHBKAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-[(3-methylpiperidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32296026
• LogD (pH = 7.4): 1.1147231
• Log P: 1.2033204
• Molar Refractivity: 100.7929 cm^3
• Polarizability: 38.800194 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.75
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4