1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide

• ChemBase ID: 696001
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2/c22-15(17-10-14-18-16(23)20-19-14)13-8-4-5-9-21(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,22)(H2,18,19,20,23)
• InChIKey: QUFFEWBLDLLWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• Synonyms: 1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.491597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1726687
• LogD (pH = 7.4): 0.49812648
• Log P: 0.70778894
• Molar Refractivity: 85.898 cm^3
• Polarizability: 33.108704 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.3
• LOG S: -2.55
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 5