2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetic acid

• ChemBase ID: 45351
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18(23)12-17-19(24)20-10-11-21(17)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,20,24)(H,22,23)
• InChIKey: FCHXOYAXNIIPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetic acid
• Synonyms: [1-(4-Biphenylylmethyl)-3-oxo-2-piperazinyl]-acetic acid; [1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetic acid

Database IDs

• MDL Number: MFCD05666817
• PubChem SID: 162050114
• PubChem CID: 2996979

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6257834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24519919
• LogD (pH = 7.4): -0.6951314
• Log P: -0.2477893
• Molar Refractivity: 91.1007 cm^3
• Polarizability: 36.680405 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false