N3-[(2-ethoxyphenyl)methyl]-N3-ethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 706888
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)C1CCCN(C1)C(=O)N)CC
• InChI: InChI=1S/C18H27N3O3/c1-3-20(12-14-8-5-6-10-16(14)24-4-2)17(22)15-9-7-11-21(13-15)18(19)23/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3,(H2,19,23)
• InChIKey: FGHTUZDHZKQXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-ethoxyphenyl)methyl]-N3-ethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-ethoxyphenyl)methyl]-N3-ethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2-ethoxybenzyl)-N~3~-ethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2333634
• LogD (pH = 7.4): 1.2333636
• Log P: 1.2333636
• Molar Refractivity: 93.3525 cm^3
• Polarizability: 35.933315 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: 1.32
• LOG S: -2.76
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6