2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid

• ChemBase ID: 722355
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cocc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C11H14N2O4/c14-10(15)5-9-11(16)12-2-3-13(9)6-8-1-4-17-7-8/h1,4,7,9H,2-3,5-6H2,(H,12,16)(H,14,15)
• InChIKey: OBNITAJGFOUFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
• Synonyms: [1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6199224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3138885
• LogD (pH = 7.4): -3.3852756
• Log P: -2.2571478
• Molar Refractivity: 58.4779 cm^3
• Polarizability: 22.708094 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: -1.27
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4