(3S)-1-methyl-3-phenylpiperazine

• ChemBase ID: 306842
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(C[C@@H](NCC1)c1ccccc1)C
• Canonical SMILES: CN1CCN[C@H](C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-/m1/s1
• InChIKey: IRMBVBDXXYXPEW-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-methyl-3-phenylpiperazine
• IUPAC Traditional name: (3S)-1-methyl-3-phenylpiperazine
• Synonyms: (3S)-1-methyl-3-phenylpiperazine

Database IDs

• CAS Number: 931115-08-1
• MDL Number: MFCD09055250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• Molar Refractivity: 55.0263 cm^3
• Polarizability: 21.905684 Å^3
• Polar Surface Area: 15.27 Å^2