2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N,N-dipropylacetamide

• ChemBase ID: 789428
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cocc1)CCC
• InChI: InChI=1S/C17H27N3O3/c1-3-7-19(8-4-2)16(21)11-15-17(22)18-6-9-20(15)12-14-5-10-23-13-14/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: ZPICHDDOIJYNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.966465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55244446
• LogD (pH = 7.4): 1.090303
• Log P: 1.1041025
• Molar Refractivity: 88.6387 cm^3
• Polarizability: 34.360626 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -2.0