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

• ChemBase ID: 755001
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cc(O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-23-21(27)25(18-9-3-2-4-10-18)20(22-23)17-8-6-12-24(15-17)14-16-7-5-11-19(26)13-16/h2-5,7,9-11,13,17,26H,6,8,12,14-15H2,1H3
• InChIKey: NNXBCSLFBHOHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6358942
• LogD (pH = 7.4): 3.260455
• Log P: 3.476349
• Molar Refractivity: 104.9024 cm^3
• Polarizability: 40.22049 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.24
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4