1-[4-(1-butyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 748964
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(ncnn1CCCC)C1CCN(C(=O)C)CC1
• Canonical SMILES: CCCCn1ncnc1C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H22N4O/c1-3-4-7-17-13(14-10-15-17)12-5-8-16(9-6-12)11(2)18/h10,12H,3-9H2,1-2H3
• InChIKey: NFYBHVOABDRCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-butyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-acetyl-4-(1-butyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8749847
• LogD (pH = 7.4): 0.8750691
• Log P: 0.87507015
• Molar Refractivity: 82.4473 cm^3
• Polarizability: 26.919874 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -1.86
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4