4-(furan-3-ylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 615295
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1cocc1
• InChI: InChI=1S/C15H21N3O4/c19-14(17-4-7-21-8-5-17)9-13-15(20)16-2-3-18(13)10-12-1-6-22-11-12/h1,6,11,13H,2-5,7-10H2,(H,16,20)
• InChIKey: IIRPSMISBXEZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3-furylmethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.424717
• LogD (pH = 7.4): -0.8868624
• Log P: -0.8730587
• Molar Refractivity: 79.168 cm^3
• Polarizability: 30.70177 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: 1.15
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4