2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 599385
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(C(=O)N)cccn2)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)16-7-4-10-22-19(16)25-11-8-15(9-12-25)18-23-24-20(28)26(18)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H2,21,27)(H,24,28)
• InChIKey: PSSOVMSOMZQNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8436399
• LogD (pH = 7.4): 1.9908655
• Log P: 1.9934622
• Molar Refractivity: 106.1347 cm^3
• Polarizability: 39.365616 Å^3
• Polar Surface Area: 103.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.35
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5