2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

• ChemBase ID: 566850
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c1(c2nc(N3CCC(Oc4c(F)cccc4)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-13-11-21-19(24-17(13)18-22-12-23-25(18)2)26-9-7-14(8-10-26)27-16-6-4-3-5-15(16)20/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: GVJJJAFNFFTCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
• Synonyms: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2965972
• LogD (pH = 7.4): 3.2968576
• Log P: 3.296861
• Molar Refractivity: 123.1458 cm^3
• Polarizability: 37.84238 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -4.28
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4