ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 434012
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-4-27-19(25)20(12-16-7-5-8-17(11-16)26-3)9-6-10-22(14-20)18(24)13-21-15(2)23/h5,7-8,11H,4,6,9-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: LZNLTHYLZRDJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-acetamidoacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(N-acetylglycyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0202163
• LogD (pH = 7.4): 1.0202152
• Log P: 1.0202163
• Molar Refractivity: 100.4686 cm^3
• Polarizability: 39.27465 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.908405
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.25
• LOG S: -2.39
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5