N-(3-methylbutyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 259939
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(NCCC(C)C)C1CCNCC1.Cl
• Canonical SMILES: CC(CCNC(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-9(2)3-8-13-11(14)10-4-6-12-7-5-10;/h9-10,12H,3-8H2,1-2H3,(H,13,14);1H
• InChIKey: VKNHSEZNEZXVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methylbutyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-methylbutyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12197078
• PubChem SID: 164315849
• PubChem CID: 42943661

CALCULATED PROPERTIES

• Acid pKa: 16.34603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3180888
• LogD (pH = 7.4): -1.7336602
• Log P: 0.90788376
• Molar Refractivity: 58.2164 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%