5-(3-fluorophenyl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine

• ChemBase ID: 384006
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-9-23-15-7-4-8-22(12-15)17-20-16(11-19-21-17)13-5-3-6-14(18)10-13/h3,5-6,10-11,15H,2,4,7-9,12H2,1H3
• InChIKey: NSXZMNQBUJWXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluorophenyl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(3-fluorophenyl)-3-(3-propoxy-1-piperidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.330418
• LogD (pH = 7.4): 3.3304915
• Log P: 3.3304925
• Molar Refractivity: 89.4681 cm^3
• Polarizability: 34.09614 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.49
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3