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

• ChemBase ID: 117379
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)CN1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-22-12-3-4-13(14(9-12)23-2)17-15(19)10-18-7-5-11(6-8-18)16(20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: ASWXVMIULOJSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661011
• PubChem SID: 162102035
• PubChem CID: 28335231

CALCULATED PROPERTIES

• Acid pKa: 3.4808195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7945352
• LogD (pH = 7.4): -2.181797
• Log P: -1.7949295
• Molar Refractivity: 85.6583 cm^3
• Polarizability: 32.66096 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.877

Product Information

• Purity: 95+%
• Salt Data: HCl