N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide

• ChemBase ID: 754966
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CNC(=O)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CNC(=O)c2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C20H27N5O3/c1-3-25-17(22-23(2)20(25)28)13-15-9-11-24(12-10-15)18(26)14-21-19(27)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,21,27)
• InChIKey: VRVJFTNJAOQBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide
• IUPAC Traditional name: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide
• Synonyms: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89531446
• LogD (pH = 7.4): 0.8953145
• Log P: 0.8953145
• Molar Refractivity: 105.7542 cm^3
• Polarizability: 39.963776 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.77
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 6