1-[(1-methylpiperidin-3-yl)methyl]piperazine

• ChemBase ID: 88690
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1CCN(CC2CCCN(C2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN1CCNCC1
• InChI: InChI=1S/C11H23N3/c1-13-6-2-3-11(9-13)10-14-7-4-12-5-8-14/h11-12H,2-10H2,1H3
• InChIKey: JNRZWBOVQVAUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-methylpiperidin-3-yl)methyl]piperazine
• Synonyms: 1-[(1-Methylpiperidin-3-yl)methyl]piperazine 97%

Database IDs

• CAS Number: 496808-03-8
• MDL Number: MFCD02093538
• PubChem SID: 162075611
• PubChem CID: 2736940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.2650323
• LogD (pH = 7.4): -3.6610525
• Log P: 0.18320471
• Molar Refractivity: 60.9138 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