6-(4-methylpiperazine-1-carbonyl)-1,4-oxazepane

• ChemBase ID: 62755
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C(=O)(N1CCN(CC1)C)C1CNCCOC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCOC1
• InChI: InChI=1S/C11H21N3O2/c1-13-3-5-14(6-4-13)11(15)10-8-12-2-7-16-9-10/h10,12H,2-9H2,1H3
• InChIKey: DBNCUASLYXOQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazine-1-carbonyl)-1,4-oxazepane
• IUPAC Traditional name: 6-(4-methylpiperazine-1-carbonyl)-1,4-oxazepane
• Synonyms: (4-Methyl-piperazin-1-yl)-[1,4]oxazepan-6-yl-methanone

Database IDs

• MDL Number: MFCD18381754
• PubChem SID: 162028494
• PubChem CID: 66510056

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.747451
• LogD (pH = 7.4): -2.9701731
• Log P: -1.2565366
• Molar Refractivity: 62.2745 cm^3
• Polarizability: 24.498173 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false