N-[2-(4-ethoxyphenyl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 599366
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(CC(C(=O)NCCc2ccc(cc2)OCC)CCC1)c1ncccc1
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-19-10-8-17(9-11-19)12-14-23-21(25)18-6-5-15-24(16-18)20-7-3-4-13-22-20/h3-4,7-11,13,18H,2,5-6,12,14-16H2,1H3,(H,23,25)
• InChIKey: NQOFHDHXMDVLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethoxyphenyl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethoxyphenyl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(4-ethoxyphenyl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4363756
• LogD (pH = 7.4): 3.2724137
• Log P: 3.3160973
• Molar Refractivity: 104.1694 cm^3
• Polarizability: 39.733887 Å^3
• Polar Surface Area: 54.46 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: 2.72
• LOG S: -4.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7