1-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase ID: 88691
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCNCC1
• InChI: InChI=1S/C11H23N3/c1-13-6-2-11(3-7-13)10-14-8-4-12-5-9-14/h11-12H,2-10H2,1H3
• InChIKey: VGEQUMWEQWWIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-methylpiperidin-4-yl)methyl]piperazine
• Synonyms: 1-[(1-Methylpiperidin-4-yl)methyl]piperazine

Database IDs

• CAS Number: 496808-04-9
• MDL Number: MFCD02093539
• PubChem SID: 162075612
• PubChem CID: 2736942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.517265
• LogD (pH = 7.4): -3.7631593
• Log P: 0.14164798
• Molar Refractivity: 61.0126 cm^3
• Polarizability: 24.131968 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant