benzyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate

• ChemBase ID: 801814
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: C1CN(CCN1C(=O)OCc1ccccc1)CCC#C
• Canonical SMILES: C#CCCN1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H20N2O2/c1-2-3-9-17-10-12-18(13-11-17)16(19)20-14-15-7-5-4-6-8-15/h1,4-8H,3,9-14H2
• InChIKey: CNBUUDMDJQKPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate
• Synonyms: BENZYL 4-BUT-3-YNYLPIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63243365
• LogD (pH = 7.4): 1.9841648
• Log P: 2.124692
• Molar Refractivity: 78.8808 cm^3
• Polarizability: 30.339075 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%