N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 116048
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(C1CNCCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)C1CCCNC1)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)11-9(12)8-4-3-5-10-6-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)
• InChIKey: MQGOGOIJRYXDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-isopropylpiperidine-3-carboxamide
• Synonyms: N-isopropylpiperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562413
• PubChem SID: 162101694
• PubChem CID: 18073182

CALCULATED PROPERTIES

• Acid pKa: 16.152857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.959782
• LogD (pH = 7.4): -1.9416233
• Log P: 0.22625606
• Molar Refractivity: 48.8076 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