3-[4-(benzyloxy)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase ID: 828887
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-7-5-6-10-20(17)21-15-23-25-22(24-21)26-13-11-19(12-14-26)27-16-18-8-3-2-4-9-18/h2-10,15,19H,11-14,16H2,1H3
• InChIKey: VRCCIYXWIVIGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -5.37
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 4.08885
• LogD (pH = 7.4): 4.08895
• Log P: 4.0889516
• Molar Refractivity: 109.8537 cm^3
• Polarizability: 42.15077 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5