N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 115823
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(NCC1OCCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCC1CCCO1
• InChI: InChI=1S/C11H20N2O2/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10/h9-10,12H,1-8H2,(H,13,14)
• InChIKey: GFNIMNTUDOUELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide; N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562643; MFCD03991893
• PubChem SID: 162100485
• PubChem CID: 2903844

CALCULATED PROPERTIES

• Acid pKa: 15.862977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5104177
• LogD (pH = 7.4): -2.9259892
• Log P: -0.28444535
• Molar Refractivity: 58.0489 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 0.074
• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl