1-(3-methylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 279932
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H17NO3/c1-10-4-2-5-11(8-10)13(16)15-7-3-6-12(9-15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)
• InChIKey: VHZKZWLSVHAKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-methylbenzoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445089
• PubChem SID: 164335842
• PubChem CID: 16228508

CALCULATED PROPERTIES

• Acid pKa: 4.290417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7801215
• LogD (pH = 7.4): -0.95629966
• Log P: 2.0136778
• Molar Refractivity: 68.1989 cm^3
• Polarizability: 25.774076 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%