3-(1-benzyl-4-oxopiperidin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 55400
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: c1(ccccc1)CN1CCC(=O)C(C1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCC1CN(CCC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c17-14-8-9-16(10-12-4-2-1-3-5-12)11-13(14)6-7-15(18)19;/h1-5,13H,6-11H2,(H,18,19);1H
• InChIKey: ODESZMXZWAQSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-4-oxopiperidin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(1-benzyl-4-oxopiperidin-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(1-Benzyl-4-oxopiperidin-3-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16039352
• PubChem SID: 162060163
• PubChem CID: 50998522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4781021
• LogD (pH = 7.4): -0.95478195
• Log P: -0.49374545
• Molar Refractivity: 72.518 cm^3
• Polarizability: 28.282162 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.00815

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false