5-(3-fluoro-4-methoxyphenyl)-3-[4-(pyridin-4-yl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 574902
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H20FN5O/c1-27-19-3-2-16(12-17(19)21)18-13-23-25-20(24-18)26-10-6-15(7-11-26)14-4-8-22-9-5-14/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3
• InChIKey: DQLROQQOULRRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methoxyphenyl)-3-[4-(pyridin-4-yl)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-3-[4-(pyridin-4-yl)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(3-fluoro-4-methoxyphenyl)-3-[4-(4-pyridinyl)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6401913
• LogD (pH = 7.4): 2.9226894
• Log P: 2.9284184
• Molar Refractivity: 103.0327 cm^3
• Polarizability: 39.011967 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -4.78
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 3