N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 493476
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Nc2c(onc2C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C19H22N6O3/c1-12-16(13(2)28-23-12)20-18(26)24-10-8-14(9-11-24)17-21-22-19(27)25(17)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H,20,26)(H,22,27)
• InChIKey: IFUZCEYDJYNIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6384261
• LogD (pH = 7.4): 1.6359278
• Log P: 1.6384721
• Molar Refractivity: 104.1524 cm^3
• Polarizability: 38.17331 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.24
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3