1-benzyl-3-methyl(2,2,5,5-2H4)piperazine

• ChemBase ID: 173382
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CCNC(C1)C)Cc1ccccc1
• Canonical SMILES: CC1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
• InChIKey: QOFUDSPYJDXBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl(2,2,5,5-^2H₄)piperazine
• IUPAC Traditional name: 1-benzyl-3-methyl(2,2,5,5-^2H₄)piperazine
• Synonyms: 3-Methyl-1-(phenylmethyl)-piperazine-d4; 1-Benzyl-3-methyl-piperazine-d4; 3-Methyl-1-(phenylmethyl)piperazine-d4; 3-Methyl-1-benzyl-piperazine-d4

Database IDs

• PubChem SID: 164229292
• PubChem CID: 71750225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6043661
• LogD (pH = 7.4): -0.28553608
• Log P: 1.7952893
• Molar Refractivity: 59.7749 cm^3
• Polarizability: 23.753336 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

DETAILS

Toronto Research Chemicals - M292842

Piperazine derivative used in the preparation of piperazinylpyrimidines as tranquilizers.