2-[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 431114
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: N1(C(=O)CN(C(C1)C)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: CC1CN(C(=O)CN1CC(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClN2O3/c1-9-6-16(11-4-2-10(14)3-5-11)12(17)7-15(9)8-13(18)19/h2-5,9H,6-8H2,1H3,(H,18,19)
• InChIKey: DCTPCLLPIGZSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]acetic acid
• Synonyms: [4-(4-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.45
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.48

JChem

• Molar Refractivity: 70.8051 cm^3
• Polarizability: 27.65446 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.8596857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49862117
• LogD (pH = 7.4): -1.9186438
• Log P: -0.13019376