4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 278971
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O3/c17-13(9-10-5-7-15-8-6-10)16-12-3-1-11(2-4-12)14(18)19/h5-8,11-12H,1-4,9H2,(H,16,17)(H,18,19)
• InChIKey: NFBGVSZLXMXIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid
• Synonyms: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12522694
• PubChem SID: 164334881
• PubChem CID: 54595066

CALCULATED PROPERTIES

• Acid pKa: 4.1051245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47986764
• LogD (pH = 7.4): -2.1152658
• Log P: -0.18995309
• Molar Refractivity: 69.1817 cm^3
• Polarizability: 27.021324 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.293

Product Information

• Purity: 95%