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

• ChemBase ID: 759717
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2oc(cc2)OCC)CCC1)CC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H22N4O4/c1-3-20-14(17-18-16(20)22)11-6-5-9-19(10-11)15(21)12-7-8-13(24-12)23-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,22)
• InChIKey: VLPQLTHMFYAJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(5-ethoxy-2-furoyl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0928926
• LogD (pH = 7.4): 1.0921601
• Log P: 1.0929021
• Molar Refractivity: 86.1809 cm^3
• Polarizability: 32.701893 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.26
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5