N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase ID: 617006
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1cnc2n(c1)ncn2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c20-17-6-2-1-4-15(17)11-25-7-3-5-16(12-25)24-18(27)8-14-9-21-19-22-13-23-26(19)10-14/h1-2,4,6,9-10,13,16H,3,5,7-8,11-12H2,(H,24,27)
• InChIKey: SXNJCMLOWWRTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12470643
• LogD (pH = 7.4): 1.3889861
• Log P: 1.6184185
• Molar Refractivity: 111.6907 cm^3
• Polarizability: 37.53453 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -2.82
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5