1-(3-methoxyphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one

• ChemBase ID: 417278
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: N1(C(=O)CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H19N5O3/c1-28-17-4-2-3-16(11-17)25-10-9-24(12-18(25)26)20(27)15-7-5-14(6-8-15)19-21-13-22-23-19/h2-8,11,13H,9-10,12H2,1H3,(H,21,22,23)
• InChIKey: UKISGFLTKKOUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6972067
• LogD (pH = 7.4): 1.6934202
• Log P: 1.6972986
• Molar Refractivity: 115.1744 cm^3
• Polarizability: 39.320038 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.93
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4