benzyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate

• ChemBase ID: 804354
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: C1CN(CCN1C(=O)OCc1ccccc1)CC#C
• Canonical SMILES: C#CCN1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H18N2O2/c1-2-8-16-9-11-17(12-10-16)15(18)19-13-14-6-4-3-5-7-14/h1,3-7H,8-13H2
• InChIKey: ZNRCOCGVSCLGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate
• Synonyms: BENZYL 4-(PROP-2-YNYL)PIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1573441
• LogD (pH = 7.4): 1.8158598
• Log P: 1.8360307
• Molar Refractivity: 74.1258 cm^3
• Polarizability: 28.497173 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%