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

• ChemBase ID: 712232
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1nncc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C22H24N4O3/c1-27-17-6-8-18(9-7-17)29-19-10-12-26(13-11-19)22-24-21(15-23-25-22)16-4-3-5-20(14-16)28-2/h3-9,14-15,19H,10-13H2,1-2H3
• InChIKey: FTLLCXVYLBOZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2266562
• LogD (pH = 7.4): 3.2267387
• Log P: 3.2267396
• Molar Refractivity: 112.635 cm^3
• Polarizability: 43.534008 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -4.47
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 4