4-phenyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 564176
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(c(nn(c1=O)C/C=C/c1ccccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(C/C=C/c2ccccc2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H24N4O/c27-22-25(16-8-11-18-9-3-1-4-10-18)24-21(19-12-7-15-23-17-19)26(22)20-13-5-2-6-14-20/h1-6,8-11,13-14,19,23H,7,12,15-17H2/b11-8+
• InChIKey: IYGGAMZLJIKGAG-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-2-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-2-[(2E)-3-phenylprop-2-en-1-yl]-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0038234
• LogD (pH = 7.4): 2.255373
• Log P: 4.139326
• Molar Refractivity: 107.9454 cm^3
• Polarizability: 41.309483 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.85
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5