1-(diethylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 256914
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCCC(C1)C(=O)O)CC
• InChI: InChI=1S/C11H20N2O3/c1-3-12(4-2)11(16)13-7-5-6-9(8-13)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
• InChIKey: ATKVIKPFNFHRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(diethylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(diethylamino)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10012173
• PubChem SID: 164312824
• PubChem CID: 42958593

CALCULATED PROPERTIES

• Acid pKa: 4.6280537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45221454
• LogD (pH = 7.4): -2.2292225
• Log P: 0.47350442
• Molar Refractivity: 60.4545 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%