4-ethyl-3-[1-(4-methanesulfonylbenzoyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 463141
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ccc(S(=O)(=O)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-4-22-16(19-20(2)18(22)24)13-9-11-21(12-10-13)17(23)14-5-7-15(8-6-14)27(3,25)26/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: WXIWVOFCBSHLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(4-methanesulfonylbenzoyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(4-methanesulfonylbenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{1-[4-(methylsulfonyl)benzoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.669691
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6523047
• LogD (pH = 7.4): 0.6523048
• Log P: 0.6523048
• Molar Refractivity: 102.3792 cm^3
• Polarizability: 39.250057 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.04
• LOG S: -1.63
• Polar Surface Area: 94.27 Å^2
• Rotatable Bonds: 4