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

• ChemBase ID: 401591
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(C#N)cccc2)CC1)CC
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H21N5O/c1-2-22-16(19-20-17(22)23)13-7-9-21(10-8-13)12-15-6-4-3-5-14(15)11-18/h3-6,13H,2,7-10,12H2,1H3,(H,20,23)
• InChIKey: BZFKBDVCWPYGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.511466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14670603
• LogD (pH = 7.4): 1.5729032
• Log P: 2.0878208
• Molar Refractivity: 88.8714 cm^3
• Polarizability: 33.71293 Å^3
• Polar Surface Area: 71.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.23
• Polar Surface Area: 77.71 Å^2
• Rotatable Bonds: 4