4-(3-hydroxybenzoyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase ID: 687240
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C18H18N2O4/c1-24-16-7-5-14(6-8-16)20-10-9-19(12-17(20)22)18(23)13-3-2-4-15(21)11-13/h2-8,11,21H,9-10,12H2,1H3
• InChIKey: KRMNWXRYZOYTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxybenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-hydroxybenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(3-hydroxybenzoyl)-1-(4-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4146197
• LogD (pH = 7.4): 1.398592
• Log P: 1.414828
• Molar Refractivity: 88.8827 cm^3
• Polarizability: 33.73029 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.54
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3