1-{2-[4-(1,2-oxazolidine-2-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine

• ChemBase ID: 841918
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCO1
• InChI: InChI=1S/C13H21N5O2/c19-13(18-7-4-10-20-18)12-11-17(15-14-12)9-8-16-5-2-1-3-6-16/h11H,1-10H2
• InChIKey: XLHYPYJMJTWIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1,2-oxazolidine-2-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine
• IUPAC Traditional name: 1-{2-[4-(1,2-oxazolidine-2-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperidine
• Synonyms: 1-{2-[4-(2-isoxazolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.319058
• LogD (pH = 7.4): -0.58139384
• Log P: 0.6126212
• Molar Refractivity: 86.2259 cm^3
• Polarizability: 28.259748 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.39
• LOG S: -0.74
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4