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

• ChemBase ID: 801815
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C1(CCN(CC1)C(=O)OCc1ccccc1)CC#C
• Canonical SMILES: C#CCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-2-6-14-9-11-17(12-10-14)16(18)19-13-15-7-4-3-5-8-15/h1,3-5,7-8,14H,6,9-13H2
• InChIKey: LGIAQOQBUZQDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9801958
• LogD (pH = 7.4): 2.9801958
• Log P: 2.9801958
• Molar Refractivity: 74.8497 cm^3
• Polarizability: 28.812504 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%