N-(1-benzylpiperidin-4-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 337257
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H24FN5O/c1-29-21-8-7-17(13-19(21)23)20-14-24-27-22(26-20)25-18-9-11-28(12-10-18)15-16-5-3-2-4-6-16/h2-8,13-14,18H,9-12,15H2,1H3,(H,25,26,27)
• InChIKey: FWTWOGRCCSYQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(1-benzyl-4-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12529261
• LogD (pH = 7.4): 1.8785996
• Log P: 2.9909153
• Molar Refractivity: 114.2329 cm^3
• Polarizability: 43.354065 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -4.3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5