1-[(2E)-3-phenylprop-2-en-1-yl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase ID: 591197
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1(c2cc(C(=O)N3CCN(CC3)C/C=C/c3ccccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(20-9-4-10-21(16-20)27-17-23-24-18-27)26-14-12-25(13-15-26)11-5-8-19-6-2-1-3-7-19/h1-10,16-18H,11-15H2/b8-5+
• InChIKey: BOEATDVAIJVSML-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2593822
• LogD (pH = 7.4): 2.2091792
• Log P: 2.2554595
• Molar Refractivity: 124.0757 cm^3
• Polarizability: 42.494537 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5