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

• ChemBase ID: 848999
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)CC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-20-23-22-19(25(20)18-6-2-1-3-7-18)13-16-8-11-24(12-9-16)15-17-5-4-10-21-14-17/h1-7,10,14,16H,8-9,11-13,15H2,(H,23,26)
• InChIKey: WALKAKFZHGXLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4083419
• LogD (pH = 7.4): 1.3326266
• Log P: 2.2930593
• Molar Refractivity: 100.597 cm^3
• Polarizability: 38.71792 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -1.11
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5