(3R)-1,3-dibenzylpiperazine

• ChemBase ID: 77681
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(C[C@H](NCC1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCN[C@@H](C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-/m1/s1
• InChIKey: AJNDRRBUHVZNKU-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1,3-dibenzylpiperazine
• IUPAC Traditional name: (3R)-1,3-dibenzylpiperazine
• Synonyms: (3S)-1,3-Dibenzylpiperazine

Database IDs

• CAS Number: 204327-96-8
• MDL Number: MFCD03787922
• PubChem SID: 162042553
• PubChem CID: 29957933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07655038
• LogD (pH = 7.4): 1.513392
• Log P: 3.4516156
• Molar Refractivity: 84.3939 cm^3
• Polarizability: 33.31512 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant