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

• ChemBase ID: 720375
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ccc(cc3)C)CC2)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-5-15(6-4-13)17-11-24(22-21-17)16-7-9-23(10-8-16)19(25)18-14(2)26-12-20-18/h3-6,11-12,16H,7-10H2,1-2H3
• InChIKey: JTRIFHJPBJZBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.201904
• LogD (pH = 7.4): 2.201905
• Log P: 2.201905
• Molar Refractivity: 109.0037 cm^3
• Polarizability: 37.63658 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: 0.89
• LOG S: -2.52
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3