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

• ChemBase ID: 366174
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-27-20-9-5-8-18(14-20)21-15-23-25-22(24-21)26-12-10-19(11-13-26)28-16-17-6-3-2-4-7-17/h2-9,14-15,19H,10-13,16H2,1H3
• InChIKey: UUZWDRCHQAHFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4177754
• LogD (pH = 7.4): 3.417858
• Log P: 3.417859
• Molar Refractivity: 111.2757 cm^3
• Polarizability: 42.88233 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -4.91
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 5