1-(2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-3-ol

• ChemBase ID: 844294
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C16H20FN5O/c17-14-6-2-1-5-13(14)15-10-19-21-16(20-15)18-7-9-22-8-3-4-12(23)11-22/h1-2,5-6,10,12,23H,3-4,7-9,11H2,(H,18,20,21)
• InChIKey: RZAGWDYJSIPSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-3-ol
• Synonyms: 1-(2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3325624
• LogD (pH = 7.4): 0.43705177
• Log P: 1.1914144
• Molar Refractivity: 89.2286 cm^3
• Polarizability: 33.719032 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -2.59
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5