2-({4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 723077
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(C(=O)O)cccc2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c27-21(28)19-9-5-4-6-17(19)15-25-12-10-16(11-13-25)14-20-23-24-22(29)26(20)18-7-2-1-3-8-18/h1-9,16H,10-15H2,(H,24,29)(H,27,28)
• InChIKey: DBEVYKCQMNIWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({4-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2014647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6471525
• LogD (pH = 7.4): 0.6414659
• Log P: 0.6481809
• Molar Refractivity: 110.0101 cm^3
• Polarizability: 41.945633 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.73
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6