1-[benzyl(methyl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 269150
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O3/c1-16(11-12-5-3-2-4-6-12)15(20)17-9-7-13(8-10-17)14(18)19/h2-6,13H,7-11H2,1H3,(H,18,19)
• InChIKey: AZGUXPZLDPXWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[benzyl(methyl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[benzyl(methyl)carbamoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10012242
• PubChem SID: 164325060
• PubChem CID: 28513044

CALCULATED PROPERTIES

• Acid pKa: 4.3034406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10712898
• LogD (pH = 7.4): -1.6320329
• Log P: 1.3284541
• Molar Refractivity: 75.7239 cm^3
• Polarizability: 29.043522 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%