4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase ID: 443281
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(C(=O)c2nocc2)CC1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-18(17-8-11-25-20-17)22-9-6-16(7-10-22)23-13-15(19-21-23)12-14-4-2-1-3-5-14/h1-5,8,11,13,16H,6-7,9-10,12H2
• InChIKey: VEVFXQXTIYONGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-benzyl-1,2,3-triazol-1-yl)-1-(1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(3-isoxazolylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8442072
• LogD (pH = 7.4): 1.8442106
• Log P: 1.8442106
• Molar Refractivity: 104.0946 cm^3
• Polarizability: 34.547894 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: 0.28
• LOG S: -3.21
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4