1-(3,5-dimethylbenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 245273
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19NO3/c1-10-7-11(2)9-12(8-10)14(17)16-6-4-3-5-13(16)15(18)19/h7-9,13H,3-6H2,1-2H3,(H,18,19)
• InChIKey: SBKOERBWQZBUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylbenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylbenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(3,5-dimethylbenzoyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09049183
• PubChem SID: 164301183
• PubChem CID: 16776735

CALCULATED PROPERTIES

• Acid pKa: 3.9707654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3007418
• LogD (pH = 7.4): -0.33725348
• Log P: 2.8383868
• Molar Refractivity: 72.9841 cm^3
• Polarizability: 27.534346 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%