5-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)-1,2,4-triazine

• ChemBase ID: 562243
• Molecular Formular: C15H17FN4O
• Molecular Mass: 288.3200832
• Monoisotopic Mass: 288.1386394
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O/c1-21-13-3-2-8-20(10-13)15-18-14(9-17-19-15)11-4-6-12(16)7-5-11/h4-7,9,13H,2-3,8,10H2,1H3
• InChIKey: RKBAIWWWFZZZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(4-fluorophenyl)-3-(3-methoxy-1-piperidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4510546
• LogD (pH = 7.4): 2.4511607
• Log P: 2.451162
• Molar Refractivity: 80.1955 cm^3
• Polarizability: 30.415043 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.31
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 2