1-{[(2,4-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 117420
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-11-3-4-14(12(2)9-11)17-15(19)10-18-7-5-13(6-8-18)16(20)21/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: XEPLXZSUDKKPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,4-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[(2,4-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16661012
• PubChem SID: 162102313
• PubChem CID: 28335251

CALCULATED PROPERTIES

• Acid pKa: 3.6578069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4773124
• LogD (pH = 7.4): -0.7063478
• Log P: -0.4832527
• Molar Refractivity: 82.8143 cm^3
• Polarizability: 31.103107 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.561

Product Information

• Purity: 95+%
• Salt Data: HCl