5-(4-fluorophenyl)-3-[4-(3-methoxypropyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 535947
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-24-12-2-3-14-8-10-23(11-9-14)18-21-17(13-20-22-18)15-4-6-16(19)7-5-15/h4-7,13-14H,2-3,8-12H2,1H3
• InChIKey: YUENHOSMYOVDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-[4-(3-methoxypropyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-[4-(3-methoxypropyl)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(4-fluorophenyl)-3-[4-(3-methoxypropyl)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2654293
• LogD (pH = 7.4): 3.265542
• Log P: 3.2655435
• Molar Refractivity: 94.5133 cm^3
• Polarizability: 35.933395 Å^3
• Polar Surface Area: 51.14 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: 3.42
• LOG S: -4.6
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5