N-(2-methylpropyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49471
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(C1CNCCC1)NCC(C)C.Cl
• Canonical SMILES: CC(CNC(=O)C1CCCNC1)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-8(2)6-12-10(13)9-4-3-5-11-7-9;/h8-9,11H,3-7H2,1-2H3,(H,12,13);1H
• InChIKey: UXVNPWDLMPGEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methylpropyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-Isobutyl-3-piperidinecarboxamide hydrochloride; N-isobutylpiperidine-3-carboxamide hydrochloride

Database IDs

• CAS Number: 937725-08-1
• MDL Number: MFCD06796402
• PubChem SID: 162054234
• PubChem CID: 17750377

CALCULATED PROPERTIES

• Acid pKa: 16.283371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4888628
• LogD (pH = 7.4): -1.4707098
• Log P: 0.6971763
• Molar Refractivity: 53.3844 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

• Hydrophobicity(logP): 1.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%