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

• ChemBase ID: 704444
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c3c(non3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H20N6O2/c1-2-22-15(17-18-16(22)23)12-6-4-8-21(10-12)9-11-5-3-7-13-14(11)20-24-19-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,18,23)
• InChIKey: MBEZRXRZWZECOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.511993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7063129
• LogD (pH = 7.4): 1.0539976
• Log P: 1.7376547
• Molar Refractivity: 89.0726 cm^3
• Polarizability: 34.537468 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -3.2
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 4