1-benzyl-N-(4H-1,2,4-triazol-4-yl)piperidine-2-carboxamide

• ChemBase ID: 505877
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: C(=O)(Nn1cnnc1)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)Nn1cnnc1
• InChI: InChI=1S/C15H19N5O/c21-15(18-20-11-16-17-12-20)14-8-4-5-9-19(14)10-13-6-2-1-3-7-13/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,21)
• InChIKey: HKTBATHIKJFJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(4H-1,2,4-triazol-4-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(1,2,4-triazol-4-yl)piperidine-2-carboxamide
• Synonyms: 1-benzyl-N-4H-1,2,4-triazol-4-ylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.262037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3857918
• LogD (pH = 7.4): 0.10246499
• Log P: 0.31404546
• Molar Refractivity: 83.4345 cm^3
• Polarizability: 30.747456 Å^3
• Polar Surface Area: 63.05 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: 0.77
• LOG S: -1.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4