N-(2-methylpropyl)piperidine-4-carboxamide

• ChemBase ID: 254191
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(NCC(C)C)C1CCNCC1
• Canonical SMILES: CC(CNC(=O)C1CCNCC1)C
• InChI: InChI=1S/C10H20N2O/c1-8(2)7-12-10(13)9-3-5-11-6-4-9/h8-9,11H,3-7H2,1-2H3,(H,12,13)
• InChIKey: BJUSKOOBSNGOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)piperidine-4-carboxamide
• Synonyms: N-isobutylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD06739720
• PubChem SID: 164310101
• PubChem CID: 7175823

CALCULATED PROPERTIES

• Acid pKa: 16.302212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.684705
• LogD (pH = 7.4): -2.1002753
• Log P: 0.5412688
• Molar Refractivity: 53.5384 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%