ethyl 1-benzyl-3-(2-carbamoylethyl)-4-oxopiperidine-3-carboxylate

• ChemBase ID: 280305
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C1(C(=O)OCC)(C(=O)CCN(C1)Cc1ccccc1)CCC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCC(=O)N)CN(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4/c1-2-24-17(23)18(10-8-16(19)22)13-20(11-9-15(18)21)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H2,19,22)
• InChIKey: TXVVVNJGOYSHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-3-(2-carbamoylethyl)-4-oxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-3-(2-carbamoylethyl)-4-oxopiperidine-3-carboxylate
• Synonyms: ethyl 3-(3-amino-3-oxopropyl)-1-benzyl-4-oxopiperidine-3-carboxylate

Database IDs

• MDL Number: MFCD09403132
• PubChem SID: 180665836
• PubChem CID: 42941234

CALCULATED PROPERTIES

• Acid pKa: 16.08817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71044445
• LogD (pH = 7.4): 1.4288481
• Log P: 1.452954
• Molar Refractivity: 90.0761 cm^3
• Polarizability: 35.282795 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%