3-[4-(3-methoxyphenyl)piperazin-1-yl]-5-phenyl-1,2,4-triazine

• ChemBase ID: 354622
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)c1nncc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-26-18-9-5-8-17(14-18)24-10-12-25(13-11-24)20-22-19(15-21-23-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
• InChIKey: LOULAZSIMVAKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methoxyphenyl)piperazin-1-yl]-5-phenyl-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(3-methoxyphenyl)piperazin-1-yl]-5-phenyl-1,2,4-triazine
• Synonyms: 3-[4-(3-methoxyphenyl)-1-piperazinyl]-5-phenyl-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4702072
• LogD (pH = 7.4): 3.4704366
• Log P: 3.4704397
• Molar Refractivity: 104.7362 cm^3
• Polarizability: 39.65335 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.4
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3