ethyl 3-{[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}propanoate

• ChemBase ID: 711202
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: N1(C(=O)CCC(C(=O)NCCC(=O)OCC)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCC(=O)OCC
• InChI: InChI=1S/C14H24N2O5/c1-3-21-13(18)6-7-15-14(19)11-4-5-12(17)16(10-11)8-9-20-2/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: AZSLPDYNIUQTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}propanoate
• IUPAC Traditional name: ethyl 3-{[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}propanoate
• Synonyms: ethyl N-{[1-(2-methoxyethyl)-6-oxo-3-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9452567
• LogD (pH = 7.4): -0.9452566
• Log P: -0.9452566
• Molar Refractivity: 75.9056 cm^3
• Polarizability: 29.768328 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -0.91
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6