1-(oxan-4-ylmethyl)piperazine

• ChemBase ID: 273347
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(CC2CCOCC2)CCNCC1
• Canonical SMILES: N1CCN(CC1)CC1CCOCC1
• InChI: InChI=1S/C10H20N2O/c1-7-13-8-2-10(1)9-12-5-3-11-4-6-12/h10-11H,1-9H2
• InChIKey: XVQLGUIPBIHANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)piperazine
• Synonyms: 1-(oxan-4-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD16745653
• PubChem SID: 164329257
• PubChem CID: 21734651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.520167
• LogD (pH = 7.4): -2.2816696
• Log P: 0.07602795
• Molar Refractivity: 54.037 cm^3
• Polarizability: 21.43625 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%