3-(4-methylpiperazin-1-yl)azepane

• ChemBase ID: 283887
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1(CCN(CC1)C)C1CNCCCC1
• Canonical SMILES: CN1CCN(CC1)C1CCCCNC1
• InChI: InChI=1S/C11H23N3/c1-13-6-8-14(9-7-13)11-4-2-3-5-12-10-11/h11-12H,2-10H2,1H3
• InChIKey: JYVKOVOCKMCNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)azepane
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)azepane
• Synonyms: 3-(4-methylpiperazin-1-yl)azepane

Database IDs

• MDL Number: MFCD10008734
• PubChem SID: 180669418
• PubChem CID: 54595784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.111662
• LogD (pH = 7.4): -2.791402
• Log P: 0.58301884
• Molar Refractivity: 60.5748 cm^3
• Polarizability: 24.131968 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.281

Product Information

• Purity: 95%