4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 555215
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2ccccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H22N2O4/c1-26-17-9-5-8-16(13-17)22-11-10-21(14-19(22)24)20(25)18(23)12-15-6-3-2-4-7-15/h2-9,13,18,23H,10-12,14H2,1H3/t18-/m0/s1
• InChIKey: YRJPUHVZEJBNTJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2720615
• LogD (pH = 7.4): 1.2720605
• Log P: 1.2720615
• Molar Refractivity: 97.0464 cm^3
• Polarizability: 37.633755 Å^3
• Polar Surface Area: 70.08 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: 2.09
• LOG S: -3.57
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5