1-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione

• ChemBase ID: 716581
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)CC)CCC1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-15(23)17(24)21-11-7-8-13(12-21)16-19-20(2)18(25)22(16)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3
• InChIKey: PAMXMKSTIVBVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione
• IUPAC Traditional name: 1-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione
• Synonyms: 2-methyl-5-[1-(2-oxobutanoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.327818
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4046352
• LogD (pH = 7.4): 2.4046352
• Log P: 2.4046352
• Molar Refractivity: 92.553 cm^3
• Polarizability: 35.339542 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.8
• LOG S: -2.32
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 4