1-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octane

• ChemBase ID: 244617
• Molecular Formular: C13H25N3
• Molecular Mass: 223.3577
• Monoisotopic Mass: 223.20484782
• SMILES: C12(C(C1)CN1CCN(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC1)CC1CC21CCNCC2
• InChI: InChI=1S/C13H25N3/c1-15-6-8-16(9-7-15)11-12-10-13(12)2-4-14-5-3-13/h12,14H,2-11H2,1H3
• InChIKey: MCJVAKMTQNNUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octane

Database IDs

• MDL Number: MFCD19643228
• PubChem SID: 164300527
• PubChem CID: 64069618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.252264
• LogD (pH = 7.4): -4.2812104
• Log P: 0.2649883
• Molar Refractivity: 68.2341 cm^3
• Polarizability: 27.086018 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%