1-(butylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase ID: 257366
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C11H20N2O3/c1-2-3-6-12-11(16)13-7-4-9(5-8-13)10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
• InChIKey: STYHMFPKRZIJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(butylcarbamoyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(butylamino)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07428863
• PubChem SID: 164313276
• PubChem CID: 16228478

CALCULATED PROPERTIES

• Acid pKa: 4.3481617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4754053
• LogD (pH = 7.4): -2.2232099
• Log P: 0.704204
• Molar Refractivity: 60.0882 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%