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

• ChemBase ID: 562679
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Cn2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-11-17(21-26-14)19(25)23-9-7-15(8-10-23)12-24-13-18(20-22-24)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3
• InChIKey: RNKAKLLBFHFPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5717375
• LogD (pH = 7.4): 2.5717385
• Log P: 2.5717385
• Molar Refractivity: 109.5131 cm^3
• Polarizability: 37.63822 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: 1.43
• LOG S: -2.98
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4