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

• ChemBase ID: 496086
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2nonc2C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C18H20N6O3/c1-12-15(22-27-21-12)11-16(25)23-9-7-13(8-10-23)17-19-20-18(26)24(17)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,20,26)
• InChIKey: XXLBHXPDFLSWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9756724
• LogD (pH = 7.4): 0.9733568
• Log P: 0.97570187
• Molar Refractivity: 97.1494 cm^3
• Polarizability: 36.270485 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.91
• Polar Surface Area: 109.91 Å^2
• Rotatable Bonds: 4