4-benzoyl-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 687677
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-20(16-7-3-1-4-8-16)17-11-13-24(14-12-17)21(27)19-15-22-23-25(19)18-9-5-2-6-10-18/h1-10,15,17H,11-14H2
• InChIKey: YSFUIAZNLIBJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310104
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7235315
• LogD (pH = 7.4): 2.7235317
• Log P: 2.7235317
• Molar Refractivity: 103.725 cm^3
• Polarizability: 39.332787 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.59
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4