2-[3-(2-aminoethyl)piperidin-1-yl]-N-(2-ethylphenyl)-2-oxoacetamide

• ChemBase ID: 418138
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N1CC(CCC1)CCN)C(=O)Nc1c(CC)cccc1
• Canonical SMILES: NCCC1CCCN(C1)C(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C17H25N3O2/c1-2-14-7-3-4-8-15(14)19-16(21)17(22)20-11-5-6-13(12-20)9-10-18/h3-4,7-8,13H,2,5-6,9-12,18H2,1H3,(H,19,21)
• InChIKey: FSMGQLXBASOZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-aminoethyl)piperidin-1-yl]-N-(2-ethylphenyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[3-(2-aminoethyl)piperidin-1-yl]-N-(2-ethylphenyl)-2-oxoacetamide
• Synonyms: 2-[3-(2-aminoethyl)piperidin-1-yl]-N-(2-ethylphenyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1293588
• LogD (pH = 7.4): -0.500616
• Log P: 1.6953204
• Molar Refractivity: 88.7745 cm^3
• Polarizability: 33.709248 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.62
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5