3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 36845
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1ccc(C(c2ccccc2)N2CCN(C(=O)CC#N)CC2)cc1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c21-12-11-19(24)22-13-15-23(16-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11,13-16H2
• InChIKey: SGVXWYLWBLENCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(Diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile; 3-(4-Benzhydryl-piperazin-1-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD01341785
• PubChem SID: 161000152
• PubChem CID: 741176

CALCULATED PROPERTIES

• Acid pKa: 8.451226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1941389
• LogD (pH = 7.4): 2.5325081
• Log P: 2.5428188
• Molar Refractivity: 94.5282 cm^3
• Polarizability: 36.508152 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%