1-[(2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 279756
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-12-7-3-2-6-11(12)15-14(19)16-8-4-5-10(9-16)13(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: ANKRHLPIURRTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[(2-methoxyphenyl)amino]carbonyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444859
• PubChem SID: 164335666
• PubChem CID: 16228296

CALCULATED PROPERTIES

• Acid pKa: 3.878122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23067991
• LogD (pH = 7.4): -1.8286607
• Log P: 1.3961096
• Molar Refractivity: 74.0822 cm^3
• Polarizability: 27.910677 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%