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

• ChemBase ID: 45346
• Molecular Formular: C14H15F3N2O3
• Molecular Mass: 316.2757096
• Monoisotopic Mass: 316.10347701
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O3/c15-14(16,17)10-3-1-2-9(6-10)8-19-5-4-18-13(22)11(19)7-12(20)21/h1-3,6,11H,4-5,7-8H2,(H,18,22)(H,20,21)
• InChIKey: YMTPGRMYKKKBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetic acid
• Synonyms: {3-Oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetic acid

Database IDs

• MDL Number: MFCD05666786
• PubChem SID: 162050109
• PubChem CID: 2997262

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4182224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35433888
• LogD (pH = 7.4): -1.7018954
• Log P: -0.19497134
• Molar Refractivity: 71.9382 cm^3
• Polarizability: 27.003769 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: 0.28
• LOG S: -3.06
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false