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

• ChemBase ID: 697659
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C3CC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-14-16(11(2)24-19-14)17(23)21-8-6-13(7-9-21)22-10-15(18-20-22)12-4-5-12/h10,12-13H,3-9H2,1-2H3
• InChIKey: KNHBAYNJDOSVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4352733
• LogD (pH = 7.4): 1.4352839
• Log P: 1.435284
• Molar Refractivity: 101.512 cm^3
• Polarizability: 33.305 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.22
• LOG S: -3.1
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4