2-[1-(furan-3-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 758564
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: N1(C(=O)c2[nH]nnc2)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C14H19N5O3/c20-5-1-12-9-19(14(21)13-7-15-17-16-13)4-3-18(12)8-11-2-6-22-10-11/h2,6-7,10,12,20H,1,3-5,8-9H2,(H,15,16,17)
• InChIKey: SQXOZHPKHILNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-(3H-1,2,3-triazole-4-carbonyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-furylmethyl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.762801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6878537
• LogD (pH = 7.4): -1.9134883
• Log P: -1.4792643
• Molar Refractivity: 80.8557 cm^3
• Polarizability: 29.960789 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.45
• LOG S: -1.5
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5