3-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(4-fluorophenyl)-1,2,4-triazine

• ChemBase ID: 434288
• Molecular Formular: C20H18F2N4O
• Molecular Mass: 368.3799264
• Monoisotopic Mass: 368.14486766
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18F2N4O/c21-15-3-1-14(2-4-15)19-13-23-25-20(24-19)26-11-9-18(10-12-26)27-17-7-5-16(22)6-8-17/h1-8,13,18H,9-12H2
• InChIKey: RORJEPUKDTYCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(4-fluorophenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(4-fluorophenyl)-1,2,4-triazine
• Synonyms: 3-[4-(4-fluorophenoxy)-1-piperidinyl]-5-(4-fluorophenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8273726
• LogD (pH = 7.4): 3.8274846
• Log P: 3.827486
• Molar Refractivity: 100.1414 cm^3
• Polarizability: 37.816875 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.27
• LOG S: -5.7
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4