4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 823055
• Molecular Formular: C16H15F4N3O
• Molecular Mass: 341.3034128
• Monoisotopic Mass: 341.115125
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-11-1-3-12(4-2-11)24-13-6-9-23(10-7-13)14-5-8-21-15(22-14)16(18,19)20/h1-5,8,13H,6-7,9-10H2
• InChIKey: HVLCEWBKVJZNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2270765
• LogD (pH = 7.4): 4.2271204
• Log P: 4.227121
• Molar Refractivity: 81.2996 cm^3
• Polarizability: 29.340502 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.94
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4