3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase ID: 555920
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-12-19-20-17(22)14-8-5-9-23(11-14)18(24)15-10-16(25-21-15)13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3
• InChIKey: UHTSIAACASEIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2821312
• LogD (pH = 7.4): 1.2822872
• Log P: 1.2822891
• Molar Refractivity: 95.1641 cm^3
• Polarizability: 35.880886 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -2.9
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3