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

• ChemBase ID: 789940
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1(c(=O)n(nc1C1CCN(CC2CC(OCC2)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H32N4O2/c1-5-22-16(19-20(4)17(22)23)15-6-9-21(10-7-15)13-14-8-11-24-18(2,3)12-14/h14-15H,5-13H2,1-4H3
• InChIKey: GCOAKHCNGIQSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6061805
• LogD (pH = 7.4): -0.663919
• Log P: 1.849866
• Molar Refractivity: 95.7844 cm^3
• Polarizability: 36.992283 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.15
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 4