3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 642424
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(OC)(C)C)CCC1)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,26-4)17(24)22-12-8-9-14(13-22)16-20-21(3)18(25)23(16)15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3
• InChIKey: UVTYRPFBAGALED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2422884
• LogD (pH = 7.4): 2.2422884
• Log P: 2.2422884
• Molar Refractivity: 98.2407 cm^3
• Polarizability: 37.788406 Å^3
• Polar Surface Area: 65.45 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: 0.32
• LOG S: -3.4
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 4