1-methyl-4-(piperidin-3-ylmethyl)piperazine

• ChemBase ID: 269841
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1(CC2CNCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C11H23N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h11-12H,2-10H2,1H3
• InChIKey: KHESUUBSLVIEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(piperidin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(piperidin-3-ylmethyl)piperazine
• Synonyms: 1-methyl-4-(piperidin-3-ylmethyl)piperazine; 1-methyl-4-(3-piperidinylmethyl)piperazine

Database IDs

• CAS Number: 896054-84-5
• MDL Number: MFCD05215168
• PubChem SID: 164325751
• PubChem CID: 20668416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.6291366
• LogD (pH = 7.4): -3.4470506
• 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

Physical Property

• Hydrophobicity(logP): -0.531

Product Information

• Purity: 95%