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

• ChemBase ID: 685658
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2OCCOC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2COCCO2)nn(c1=O)C
• InChI: InChI=1S/C16H26N4O4/c1-3-20-14(17-18(2)16(20)22)10-12-4-6-19(7-5-12)15(21)13-11-23-8-9-24-13/h12-13H,3-11H2,1-2H3
• InChIKey: GRUYZVSWJYIJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(1,4-dioxan-2-ylcarbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.03424239
• LogD (pH = 7.4): -0.03424239
• Log P: -0.03424239
• Molar Refractivity: 87.5534 cm^3
• Polarizability: 33.7792 Å^3
• Polar Surface Area: 74.68 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: -0.14
• LOG S: -2.86
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4