2-[phenyl({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 36341
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C(=O)(NN1CCCCC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(NN1CCCCC1)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C15H21N3O3/c19-14(16-18-9-5-2-6-10-18)11-17(12-15(20)21)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,19)(H,20,21)
• InChIKey: PGTBEGOACMPMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[phenyl({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [phenyl({[(piperidin-1-yl)carbamoyl]methyl})amino]acetic acid
• Synonyms: [[2-Oxo-2-(piperidin-1-ylamino)ethyl](phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027630
• PubChem SID: 160999648
• PubChem CID: 25220014

CALCULATED PROPERTIES

• Acid pKa: 4.317766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26287693
• LogD (pH = 7.4): -2.003645
• Log P: 0.94997424
• Molar Refractivity: 79.7134 cm^3
• Polarizability: 30.482002 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false