3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 466413
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C15H19N3O2/c1-2-20-14-8-4-3-7-13(14)17-15(19)18-9-5-6-12(10-16)11-18/h3-4,7-8,12H,2,5-6,9,11H2,1H3,(H,17,19)
• InChIKey: GMRAJJUXZXAARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.873606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8108662
• LogD (pH = 7.4): 1.8108525
• Log P: 1.8108665
• Molar Refractivity: 77.8101 cm^3
• Polarizability: 29.033686 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.49
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3