5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-propylpiperidin-2-one

• ChemBase ID: 486504
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c([nH]nc1CCc1ccccc1)C1CN(C(=O)CC1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-2-12-22-13-15(9-11-17(22)23)18-19-16(20-21-18)10-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,20,21)
• InChIKey: HRYUPIYIUYWMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1158488
• LogD (pH = 7.4): 3.1029692
• Log P: 3.1161008
• Molar Refractivity: 91.7779 cm^3
• Polarizability: 34.584663 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.48
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6