1-{bicyclo[2.2.1]heptan-2-yl}piperazine

• ChemBase ID: 285822
• Molecular Formular: C11H20N2
• Molecular Mass: 180.2899
• Monoisotopic Mass: 180.16264865
• SMILES: C1(N2CCNCC2)C2CC(C1)CC2
• Canonical SMILES: N1CCN(CC1)C1CC2CC1CC2
• InChI: InChI=1S/C11H20N2/c1-2-10-7-9(1)8-11(10)13-5-3-12-4-6-13/h9-12H,1-8H2
• InChIKey: LLAVOYVMTSPJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bicyclo[2.2.1]heptan-2-yl}piperazine
• IUPAC Traditional name: 1-{bicyclo[2.2.1]heptan-2-yl}piperazine
• Synonyms: 1-{bicyclo[2.2.1]heptan-2-yl}piperazine

Database IDs

• MDL Number: MFCD03419490
• PubChem SID: 180671353
• PubChem CID: 64466906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.259765
• LogD (pH = 7.4): -1.5204121
• Log P: 1.197209
• Molar Refractivity: 54.3747 cm^3
• Polarizability: 21.872458 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%