N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide hydrochloride

• ChemBase ID: 278019
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(Nc1cc2c(OCC2)cc1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)Nc1ccc2c(c1)CCO2.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c17-14(12-3-1-2-7-15-12)16-11-4-5-13-10(9-11)6-8-18-13;/h4-5,9,12,15H,1-3,6-8H2,(H,16,17);1H
• InChIKey: BOHQRKLKWCKVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide hydrochloride
• Synonyms: N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD19982480
• PubChem SID: 164333929
• PubChem CID: 53533809

CALCULATED PROPERTIES

• Acid pKa: 13.819993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1807568
• LogD (pH = 7.4): 0.4725834
• Log P: 1.6639464
• Molar Refractivity: 70.7154 cm^3
• Polarizability: 26.921904 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%