1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 653690
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(c(CNC(=O)C2N(CC)CCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-2-24-13-6-5-10-17(24)19(25)23-14-15-8-7-12-22-20(15)26-18-11-4-3-9-16(18)21/h3-4,7-9,11-12,17H,2,5-6,10,13-14H2,1H3,(H,23,25)
• InChIKey: PDBQCONGWGFLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}piperidine-2-carboxamide
• Synonyms: 1-ethyl-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9924844
• LogD (pH = 7.4): 2.7181475
• Log P: 3.2482638
• Molar Refractivity: 98.6539 cm^3
• Polarizability: 37.995674 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5