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

• ChemBase ID: 615198
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc(O)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-8-4-7-17(13-19)14-24-11-9-18(10-12-24)20-22-23-21(27)25(20)15-16-5-2-1-3-6-16/h1-8,13,18,26H,9-12,14-15H2,(H,23,27)
• InChIKey: WVJBNDGBACBGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45516962
• LogD (pH = 7.4): 2.206767
• Log P: 3.0226784
• Molar Refractivity: 104.9947 cm^3
• Polarizability: 40.235012 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: 1.29
• LOG S: -2.38
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 5