N-(2H-1,3-benzodioxol-5-yl)piperidine-4-carboxamide

• ChemBase ID: 255975
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H16N2O3/c16-13(9-3-5-14-6-4-9)15-10-1-2-11-12(7-10)18-8-17-11/h1-2,7,9,14H,3-6,8H2,(H,15,16)
• InChIKey: ATKYEVIEEMHGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• Synonyms: N-1,3-benzodioxol-5-ylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD07366352
• PubChem SID: 164311885
• PubChem CID: 7130661

CALCULATED PROPERTIES

• Acid pKa: 14.054046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2882032
• LogD (pH = 7.4): -1.7037622
• Log P: 0.93776757
• Molar Refractivity: 67.1195 cm^3
• Polarizability: 25.851818 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%