1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase ID: 382484
• Molecular Formular: C20H28N6O4S
• Molecular Mass: 448.53912
• Monoisotopic Mass: 448.18927441
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1nc([nH]c1)C)N(C)C
• Canonical SMILES: Cc1[nH]cc(n1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H28N6O4S/c1-13-22-10-17(24-13)11-23-16-7-15(8-18(9-16)31(29,30)25(2)3)20(28)26-6-4-5-14(12-26)19(21)27/h7-10,14,23H,4-6,11-12H2,1-3H3,(H2,21,27)(H,22,24)
• InChIKey: RLTIDLZXWCWSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(dimethylsulfamoyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl]piperidine-3-carboxamide
• Synonyms: 1-(3-[(dimethylamino)sulfonyl]-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.433338
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.103478
• LogD (pH = 7.4): -1.0674232
• Log P: -0.96998554
• Molar Refractivity: 118.6109 cm^3
• Polarizability: 44.890778 Å^3
• Polar Surface Area: 141.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.51
• LOG S: -3.4
• Polar Surface Area: 141.49 Å^2
• Rotatable Bonds: 6