N-(oxolan-2-ylmethyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 122335
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: N1(CC(=O)NCC2OCCC2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCC1CCCO1
• InChI: InChI=1S/C11H21N3O2/c15-11(9-14-5-3-12-4-6-14)13-8-10-2-1-7-16-10/h10,12H,1-9H2,(H,13,15)
• InChIKey: GMPYATBZUOJKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(piperazin-1-yl)acetamide
• Synonyms: 2-(piperazin-1-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide

Database IDs

• PubChem SID: 162216688
• PubChem CID: 16394875

CALCULATED PROPERTIES

• Acid pKa: 15.655157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0548124
• LogD (pH = 7.4): -2.5535545
• Log P: -1.0324531
• Molar Refractivity: 61.8017 cm^3
• Polarizability: 24.498173 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true