4-benzyl-3-[1-(butane-2-sulfonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 456852
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(n[nH]c1=O)C1CCN(S(=O)(=O)C(CC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCC(S(=O)(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-14(2)26(24,25)21-11-9-16(10-12-21)17-19-20-18(23)22(17)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,20,23)
• InChIKey: NUEFFNFCAAVGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(butane-2-sulfonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(butane-2-sulfonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(sec-butylsulfonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1971295
• LogD (pH = 7.4): 2.196814
• Log P: 2.1971335
• Molar Refractivity: 100.2124 cm^3
• Polarizability: 39.38085 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5