1-{[(3,5-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 117378
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(Nc1cc(cc(c1)C)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-11-7-12(2)9-14(8-11)17-15(19)10-18-5-3-13(4-6-18)16(20)21/h7-9,13H,3-6,10H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: GXDPAGASIFOFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3,5-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[(3,5-dimethylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11606219
• PubChem SID: 162102674
• PubChem CID: 28335255

CALCULATED PROPERTIES

• Acid pKa: 3.6739116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48157775
• LogD (pH = 7.4): -0.68961877
• Log P: -0.48622188
• Molar Refractivity: 82.8143 cm^3
• Polarizability: 31.102982 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.637

Product Information

• Purity: 95+%