N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase ID: 458465
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)N(CCOc2c(CC)cccc2)C)CCC1
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-3-14-7-4-5-9-16(14)24-12-11-20(2)17(22)15-8-6-10-21(13-15)18(19)23/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H2,19,23)
• InChIKey: VYVWYKUFJSNJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(2-ethylphenoxy)ethyl]-N~3~-methylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5549853
• LogD (pH = 7.4): 1.5549855
• Log P: 1.5549855
• Molar Refractivity: 92.9739 cm^3
• Polarizability: 35.862103 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.34
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6