1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione

• ChemBase ID: 863594
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c(nnc1)CC1CCN(C(=O)C(=O)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-16(23)18(24)21-10-8-14(9-11-21)12-17-20-19-13-22(17)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3
• InChIKey: LOCYUGRJQZOHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione
• IUPAC Traditional name: 1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione
• Synonyms: 1-oxo-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.329174
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7904472
• LogD (pH = 7.4): 1.7908949
• Log P: 1.7909006
• Molar Refractivity: 103.2088 cm^3
• Polarizability: 35.42388 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.65
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5