1-(propylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase ID: 279693
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NCCC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H18N2O3/c1-2-5-11-10(15)12-6-3-8(4-7-12)9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
• InChIKey: OZEHUTIBXNOSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444781
• PubChem SID: 164335603
• PubChem CID: 16228219

CALCULATED PROPERTIES

• Acid pKa: 4.3481617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91997397
• LogD (pH = 7.4): -2.6677785
• Log P: 0.25963533
• Molar Refractivity: 55.4872 cm^3
• Polarizability: 21.348757 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.162

Product Information

• Purity: 95%