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

• ChemBase ID: 522158
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ncoc2C)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-17(21-13-28-14)19(26)24-10-8-16(9-11-24)18-22-23(2)20(27)25(18)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3
• InChIKey: KEOUMHAYNKGFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7069645
• LogD (pH = 7.4): 1.7069645
• Log P: 1.7069645
• Molar Refractivity: 103.7267 cm^3
• Polarizability: 38.748974 Å^3
• Polar Surface Area: 82.25 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: -1.17
• LOG S: -2.29
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 4