1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 256399
• Molecular Formular: C14H16ClNO4
• Molecular Mass: 297.73414
• Monoisotopic Mass: 297.07678568
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)C(=O)O)Cl
• InChI: InChI=1S/C14H16ClNO4/c1-20-12-3-2-10(15)8-11(12)13(17)16-6-4-9(5-7-16)14(18)19/h2-3,8-9H,4-7H2,1H3,(H,18,19)
• InChIKey: HMRKEUYIAAVWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09805012
• PubChem SID: 164312309
• PubChem CID: 20120267

CALCULATED PROPERTIES

• Acid pKa: 3.6300821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07564821
• LogD (pH = 7.4): -1.5415969
• Log P: 1.7907223
• Molar Refractivity: 74.5797 cm^3
• Polarizability: 28.482895 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%