2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 612767
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(C#N)cccc2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c22-13-15-7-4-5-11-18(15)20(27)25-12-6-8-16(14-25)19-23-24-21(28)26(19)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12,14H2,(H,24,28)
• InChIKey: CWYQZFZGZYDXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9014034
• LogD (pH = 7.4): 2.8958929
• Log P: 2.9014742
• Molar Refractivity: 104.0755 cm^3
• Polarizability: 39.086605 Å^3
• Polar Surface Area: 88.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.45
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 3