(3S)-1-cyclohexyl-3-methylpiperazine

• ChemBase ID: 799276
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: C1[C@@H](NCCN1C1CCCCC1)C
• Canonical SMILES: C[C@@H]1NCCN(C1)C1CCCCC1
• InChI: InChI=1S/C11H22N2/c1-10-9-13(8-7-12-10)11-5-3-2-4-6-11/h10-12H,2-9H2,1H3/t10-/m0/s1
• InChIKey: NZVWAQIJRNKNOB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-cyclohexyl-3-methylpiperazine
• IUPAC Traditional name: (3S)-1-cyclohexyl-3-methylpiperazine
• Synonyms: (S)-1-Cyclohexyl-3-methyl-piperazine

Database IDs

• CAS Number: 1187930-87-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6012261
• LogD (pH = 7.4): -0.9625623
• Log P: 1.8700867
• Molar Refractivity: 56.1765 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%