(3S)-1-benzyl-3-(propan-2-yl)piperazine

• ChemBase ID: 77676
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(CCN[C@H](C1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H]1NCCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C14H22N2/c1-12(2)14-11-16(9-8-15-14)10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-/m1/s1
• InChIKey: HPOGZEGDXGTDSX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-(propan-2-yl)piperazine
• IUPAC Traditional name: (3S)-1-benzyl-3-isopropylpiperazine
• Synonyms: (S)-1-Benzyl-3-isopropylpiperazine

Database IDs

• CAS Number: 324748-62-1
• MDL Number: MFCD03787917
• PubChem SID: 162042548
• PubChem CID: 17750438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87017816
• LogD (pH = 7.4): 0.3526023
• Log P: 2.6827846
• Molar Refractivity: 68.7705 cm^3
• Polarizability: 27.44732 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant