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

• ChemBase ID: 862963
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(ncnn1CCCC)CN1C(=O)CCCC1
• Canonical SMILES: CCCCn1ncnc1CN1CCCCC1=O
• InChI: InChI=1S/C12H20N4O/c1-2-3-8-16-11(13-10-14-16)9-15-7-5-4-6-12(15)17/h10H,2-9H2,1H3
• InChIKey: VFCJMWLUCAFXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9514692
• LogD (pH = 7.4): 0.9515139
• Log P: 0.9515144
• Molar Refractivity: 77.6463 cm^3
• Polarizability: 25.082794 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.07
• LOG S: -1.84
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5