N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 115821
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(NC(C)C)C1CCNCC1
• Canonical SMILES: CC(NC(=O)C1CCNCC1)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)11-9(12)8-3-5-10-6-4-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)
• InChIKey: GNIDIQDKQBYDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropylpiperidine-4-carboxamide
• Synonyms: N-isopropylpiperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11615741
• PubChem SID: 162101151
• PubChem CID: 4669476

CALCULATED PROPERTIES

• Acid pKa: 16.17169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1556237
• LogD (pH = 7.4): -2.5711954
• Log P: 0.070348606
• Molar Refractivity: 48.9616 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.306

Product Information

• Purity: 95+%
• Salt Data: HCl