3-{[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 659758
• Molecular Formular: C15H23N7O3
• Molecular Mass: 349.38822
• Monoisotopic Mass: 349.18623763
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(nc(n2)OC)OC)CC1)CC
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H23N7O3/c1-4-22-11(19-20-15(22)23)9-10-5-7-21(8-6-10)12-16-13(24-2)18-14(17-12)25-3/h10H,4-9H2,1-3H3,(H,20,23)
• InChIKey: HXIKGALTJCVYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.1904173
• LogD (pH = 7.4): 2.190168
• Log P: 2.1904747
• Molar Refractivity: 92.8388 cm^3
• Polarizability: 34.00471 Å^3
• Polar Surface Area: 105.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.27
• LOG S: -1.97
• Polar Surface Area: 111.05 Å^2
• Rotatable Bonds: 6