1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 328562
• Molecular Formular: C23H23FN4O
• Molecular Mass: 390.4533232
• Monoisotopic Mass: 390.1855896
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nncc(n1)c1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C23H23FN4O/c24-20-11-5-4-10-19(20)21-15-25-27-23(26-21)28-14-6-9-18(16-28)22(29)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2
• InChIKey: GKDSMPYYULUZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.503416
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8700995
• LogD (pH = 7.4): 4.870125
• Log P: 4.8701253
• Molar Refractivity: 113.0427 cm^3
• Polarizability: 43.075287 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -5.89
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6