2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 682813
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 370.14411871
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H19FN4O3/c20-14-5-7-15(8-6-14)27-16-3-1-9-22(11-16)18(25)12-24-19(26)17-4-2-10-23(17)13-21-24/h2,4-8,10,13,16H,1,3,9,11-12H2
• InChIKey: JZAYPPCINCXSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[3-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586279
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3001564
• LogD (pH = 7.4): 1.3002987
• Log P: 1.3003005
• Molar Refractivity: 95.8819 cm^3
• Polarizability: 36.101246 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -2.25
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4