1-(4-chlorobenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 228379
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClNO3/c14-11-5-3-9(4-6-11)12(16)15-7-1-2-10(8-15)13(17)18/h3-6,10H,1-2,7-8H2,(H,17,18)
• InChIKey: DGUQEGBVTIEEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-Chloro-benzoyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03966866
• PubChem SID: 164284289
• PubChem CID: 4996830

CALCULATED PROPERTIES

• Acid pKa: 3.9186053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51649016
• LogD (pH = 7.4): -1.0996019
• Log P: 2.104301
• Molar Refractivity: 67.9625 cm^3
• Polarizability: 25.93651 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%