1-[(2S)-2-ethynylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 272746
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N1(C(=O)C)[C@H](C#C)CCCC1
• Canonical SMILES: C#C[C@@H]1CCCCN1C(=O)C
• InChI: InChI=1S/C9H13NO/c1-3-9-6-4-5-7-10(9)8(2)11/h1,9H,4-7H2,2H3/t9-/m1/s1
• InChIKey: GTJWFTSLKATWSH-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-ethynylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-ethynylpiperidin-1-yl]ethanone
• Synonyms: 1-[(2S)-2-ethynylpiperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD09263910
• PubChem SID: 164328656
• PubChem CID: 14502710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.55527985
• LogD (pH = 7.4): 0.55528
• Log P: 0.55528
• Molar Refractivity: 43.6517 cm^3
• Polarizability: 16.687902 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%