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

• ChemBase ID: 45349
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C15H20N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,20)(H,18,19)
• InChIKey: DUANFASSZWBAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1033600-32-6
• MDL Number: MFCD05666743
• PubChem SID: 162050112
• PubChem CID: 2997405

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -1.71
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6

JChem

• Acid pKa: 3.5547042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3103765
• LogD (pH = 7.4): -1.5773947
• Log P: -1.3157163
• Molar Refractivity: 75.3205 cm^3
• Polarizability: 29.353674 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false