2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetic acid

• ChemBase ID: 735538
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1N(CCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C14H18N2O3/c17-13(18)10-12-14(19)15-7-9-16(12)8-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,19)(H,17,18)
• InChIKey: BAXCJJQABRWSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetic acid
• Synonyms: [3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5939202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6838976
• LogD (pH = 7.4): -2.043964
• Log P: -1.6881466
• Molar Refractivity: 70.7195 cm^3
• Polarizability: 27.516336 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: 0.07
• LOG S: -2.48
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5