N-(pentan-2-yl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 266253
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(C1CNCCC1)NC(CCC)C.Cl
• Canonical SMILES: CCCC(NC(=O)C1CCCNC1)C.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-3-5-9(2)13-11(14)10-6-4-7-12-8-10;/h9-10,12H,3-8H2,1-2H3,(H,13,14);1H
• InChIKey: RSZBGPFFVMENPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209630
• PubChem SID: 164322163
• PubChem CID: 47002640

CALCULATED PROPERTIES

• Acid pKa: 16.217018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9926909
• LogD (pH = 7.4): -0.9745322
• Log P: 1.1933471
• Molar Refractivity: 57.9326 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

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%