ethyl 2-(4-cyclohexaneamidopiperidin-1-yl)-2-oxoacetate

• ChemBase ID: 82074
• Molecular Formular: C16H26N2O4
• Molecular Mass: 310.38864
• Monoisotopic Mass: 310.18925732
• SMILES: N1(C(=O)C(=O)OCC)CCC(NC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCOC(=O)C(=O)N1CCC(CC1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C16H26N2O4/c1-2-22-16(21)15(20)18-10-8-13(9-11-18)17-14(19)12-6-4-3-5-7-12/h12-13H,2-11H2,1H3,(H,17,19)
• InChIKey: GTWLBEQCPYFWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-cyclohexaneamidopiperidin-1-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-cyclohexaneamidopiperidin-1-yl)-2-oxoacetate
• Synonyms: ethyl 2-{4-[(cyclohexylcarbonyl)amino]piperidino}-2-oxoacetate

Database IDs

• MDL Number: MFCD00830662
• PubChem SID: 162069193
• PubChem CID: 2778071

CALCULATED PROPERTIES

• Acid pKa: 15.588847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2562081
• LogD (pH = 7.4): 1.2562197
• Log P: 1.2562199
• Molar Refractivity: 81.5997 cm^3
• Polarizability: 31.977997 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true