N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 708450
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-3-15-20-18(23-25(15)2)22-19(27)26-11-9-14(10-12-26)17-21-16(24-28-17)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,22,23,27)
• InChIKey: IMNGYDAMBBGDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2466562
• LogD (pH = 7.4): 3.2466333
• Log P: 3.246657
• Molar Refractivity: 128.7463 cm^3
• Polarizability: 39.2937 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.6
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4