4-(4-benzylpiperazin-1-yl)oxane-4-carbonitrile

• ChemBase ID: 249091
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(C2(C#N)CCOCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#CC1(CCOCC1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O/c18-15-17(6-12-21-13-7-17)20-10-8-19(9-11-20)14-16-4-2-1-3-5-16/h1-5H,6-14H2
• InChIKey: CUWWKXLRWJRGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)oxane-4-carbonitrile
• Synonyms: 4-(4-benzylpiperazin-1-yl)oxane-4-carbonitrile

Database IDs

• PubChem SID: 164305001
• PubChem CID: 68675848

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.7547215
• LogD (pH = 7.4): 0.9673724
• Log P: 1.4870275
• Molar Refractivity: 84.23 cm^3
• Polarizability: 32.717705 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%