1-cyclopentyl-5-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-2-one

• ChemBase ID: 696689
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: N1(CC(c2ncnn2C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C1CCC(CN1C1CCCC1)c1ncnn1C
• InChI: InChI=1S/C13H20N4O/c1-16-13(14-9-15-16)10-6-7-12(18)17(8-10)11-4-2-3-5-11/h9-11H,2-8H2,1H3
• InChIKey: KFHQLFQDSSIEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8828995
• LogD (pH = 7.4): 0.8829849
• Log P: 0.88298595
• Molar Refractivity: 80.1872 cm^3
• Polarizability: 26.199213 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -1.44
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2