2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 695148
• Molecular Formular: C13H14F2N2O3
• Molecular Mass: 284.2586664
• Monoisotopic Mass: 284.09724876
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C13H14F2N2O3/c14-9-3-1-2-8(12(9)15)7-17-5-4-16-13(20)10(17)6-11(18)19/h1-3,10H,4-7H2,(H,16,20)(H,18,19)
• InChIKey: WPKVALCKNGRKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3431804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8643443
• LogD (pH = 7.4): -2.3303761
• Log P: -0.5136517
• Molar Refractivity: 66.3973 cm^3
• Polarizability: 25.279242 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.34
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4