N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 696776
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C1CCCN(C1)C(=O)N)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-11-25-17-9-5-7-15(12-17)13-21(4-2)18(23)16-8-6-10-22(14-16)19(20)24/h3,5,7,9,12,16H,1,4,6,8,10-11,13-14H2,2H3,(H2,20,24)
• InChIKey: XRVHGHYVDICOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(allyloxy)benzyl]-N~3~-ethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6078053
• LogD (pH = 7.4): 1.6078055
• Log P: 1.6078055
• Molar Refractivity: 97.7666 cm^3
• Polarizability: 37.527763 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.05
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7