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

• ChemBase ID: 865468
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2nnc(o2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-19-20-16(27-12)17(25)23-10-8-13(9-11-23)15-21-22(2)18(26)24(15)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3
• InChIKey: ODPNGMLIULZKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-methyl-5-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-methyl-5-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.59519607
• LogD (pH = 7.4): 0.5951961
• Log P: 0.5951961
• Molar Refractivity: 98.2481 cm^3
• Polarizability: 36.075623 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.06
• LOG S: -2.29
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 3