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

• ChemBase ID: 578603
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ccc(cc2)O)CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-8-6-17(7-9-19)15-24-12-10-16(11-13-24)14-20-22-23-21(27)25(20)18-4-2-1-3-5-18/h1-9,16,26H,10-15H2,(H,23,27)
• InChIKey: DWBKLSLGKBWHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.357398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32896626
• LogD (pH = 7.4): 1.9974662
• Log P: 2.9997115
• Molar Refractivity: 104.7348 cm^3
• Polarizability: 40.22053 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.59
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 5