1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 238656
• Molecular Formular: C13H13Cl2NO3
• Molecular Mass: 302.15322
• Monoisotopic Mass: 301.02724864
• SMILES: N1(C(=O)c2cc(cc(c2)Cl)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H13Cl2NO3/c14-10-4-9(5-11(15)6-10)12(17)16-3-1-2-8(7-16)13(18)19/h4-6,8H,1-3,7H2,(H,18,19)
• InChIKey: KYHYYUZLJSXEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,5-dichlorophenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09046705
• PubChem SID: 164294566
• PubChem CID: 16774326

CALCULATED PROPERTIES

• Acid pKa: 3.7139223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9229418
• LogD (pH = 7.4): -0.591485
• Log P: 2.7083457
• Molar Refractivity: 72.7673 cm^3
• Polarizability: 27.88024 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%