3-[4-(diphenylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase ID: 101640
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c1(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N5/c23-17-20-22(25-12-11-24-20)27-15-13-26(14-16-27)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,21H,13-16H2
• InChIKey: CHOOTEGPSYFPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diphenylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[4-(diphenylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
• Synonyms: 3-(4-benzhydrylpiperazino)pyrazine-2-carbonitrile

Database IDs

• CAS Number: 845266-31-1
• MDL Number: MFCD00662171
• PubChem SID: 162087169
• PubChem CID: 2823134

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.031646
• LogD (pH = 7.4): 3.5805805
• Log P: 3.8381817
• Molar Refractivity: 106.7814 cm^3
• Polarizability: 40.72406 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%