4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase ID: 500337
• Molecular Formular: C25H24F3N3O
• Molecular Mass: 439.4727696
• Monoisotopic Mass: 439.18714706
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3cc4c(OCC4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1ccc2c(c1)CCO2)(F)F
• InChI: InChI=1S/C25H24F3N3O/c26-25(27,28)21-3-1-2-19(13-21)22-14-29-16-30-24(22)18-6-9-31(10-7-18)15-17-4-5-23-20(12-17)8-11-32-23/h1-5,12-14,16,18H,6-11,15H2
• InChIKey: XFPMWDFRDAYIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• Synonyms: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7714008
• LogD (pH = 7.4): 3.4756453
• Log P: 4.7994957
• Molar Refractivity: 118.5354 cm^3
• Polarizability: 45.307053 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -5.79
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4