N-(3-methylbutan-2-yl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 266595
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(NC(C(C)C)C)C1CCNCC1.Cl
• Canonical SMILES: CC(C(C)C)NC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-8(2)9(3)13-11(14)10-4-6-12-7-5-10;/h8-10,12H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: QBKIBJCZGUTHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutan-2-yl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methylbutan-2-yl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-methylbutan-2-yl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209703
• PubChem SID: 164322505
• PubChem CID: 47002748

CALCULATED PROPERTIES

• Acid pKa: 16.225965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2681313
• LogD (pH = 7.4): -1.6837001
• Log P: 0.95784384
• Molar Refractivity: 57.9572 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%