4-[(2R)-2-hydroxypropanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 381891
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)[C@H](O)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)[C@H](O)C
• InChI: InChI=1S/C14H18N2O3/c1-10-3-5-12(6-4-10)16-8-7-15(9-13(16)18)14(19)11(2)17/h3-6,11,17H,7-9H2,1-2H3/t11-/m1/s1
• InChIKey: JZLKNSKBIXBNHJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-hydroxypropanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2R)-2-hydroxypropanoyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(2R)-2-hydroxypropanoyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2868277
• LogD (pH = 7.4): 0.28682736
• Log P: 0.2868277
• Molar Refractivity: 71.0054 cm^3
• Polarizability: 27.2999 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -1.65
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2