4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase ID: 502310
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(nc(ccn1)OCC)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-2-22-16-7-9-19-17(20-16)21-10-4-6-15(12-21)23-13-14-5-3-8-18-11-14/h3,5,7-9,11,15H,2,4,6,10,12-13H2,1H3
• InChIKey: MGQYDUCXEFNNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• Synonyms: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4506295
• LogD (pH = 7.4): 2.5541284
• Log P: 2.5555494
• Molar Refractivity: 89.3326 cm^3
• Polarizability: 33.74872 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.91
• LOG S: -2.68
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6