3-cyano-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide

• ChemBase ID: 663587
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc2c1oc(c2C)CC
• InChI: InChI=1S/C18H21N3O2/c1-3-16-12(2)14-7-4-8-15(17(14)23-16)20-18(22)21-9-5-6-13(10-19)11-21/h4,7-8,13H,3,5-6,9,11H2,1-2H3,(H,20,22)
• InChIKey: MIZJYSKPUOMAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-cyano-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide
• Synonyms: 3-cyano-N-(2-ethyl-3-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.464732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.006358
• LogD (pH = 7.4): 3.0063226
• Log P: 3.0063581
• Molar Refractivity: 90.1543 cm^3
• Polarizability: 34.409336 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.03
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 2