N-(prop-2-yn-1-yl)piperidine-4-carboxamide

• ChemBase ID: 266162
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C(=O)(C1CCNCC1)NCC#C
• Canonical SMILES: C#CCNC(=O)C1CCNCC1
• InChI: InChI=1S/C9H14N2O/c1-2-5-11-9(12)8-3-6-10-7-4-8/h1,8,10H,3-7H2,(H,11,12)
• InChIKey: UAWZKMNSQBDMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)piperidine-4-carboxamide
• Synonyms: N-(prop-2-yn-1-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08442709
• PubChem SID: 164322072
• PubChem CID: 16769511

CALCULATED PROPERTIES

• Acid pKa: 13.514115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7009208
• LogD (pH = 7.4): -3.1164567
• Log P: -0.47495133
• Molar Refractivity: 47.3744 cm^3
• Polarizability: 18.216002 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%