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

• ChemBase ID: 560875
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-18-8-4-7-17(13-18)20-14-23-25-21(24-20)26-11-9-19(10-12-26)27-15-16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15H2
• InChIKey: WEBWGLBEXGRSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7181537
• LogD (pH = 7.4): 3.7182312
• Log P: 3.7182322
• Molar Refractivity: 105.0289 cm^3
• Polarizability: 40.001476 Å^3
• Polar Surface Area: 51.14 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: 3.85
• LOG S: -5.51
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5