N-ethyl-N-(oxan-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 594141
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)C1CCOCC1
• InChI: InChI=1S/C16H28N6O2/c1-2-22(14-3-11-24-12-4-14)16(23)15-13-21(19-18-15)10-9-20-7-5-17-6-8-20/h13-14,17H,2-12H2,1H3
• InChIKey: GEACKKKWEPCKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxan-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-(oxan-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-ethyl-1-(2-piperazin-1-ylethyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6417987
• LogD (pH = 7.4): -2.3193924
• Log P: -0.495217
• Molar Refractivity: 103.8168 cm^3
• Polarizability: 35.286716 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.57
• LOG S: -1.62
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6