5-(3-fluorophenyl)-3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-1,2,4-triazine

• ChemBase ID: 703095
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)c1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O/c1-28-20-8-3-2-5-17(20)15-26-9-11-27(12-10-26)21-24-19(14-23-25-21)16-6-4-7-18(22)13-16/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: RIZUXYBNBAGYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluorophenyl)-3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-1,2,4-triazine
• Synonyms: 5-(3-fluorophenyl)-3-[4-(2-methoxybenzyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8524839
• LogD (pH = 7.4): 3.2740316
• Log P: 3.4464943
• Molar Refractivity: 109.0667 cm^3
• Polarizability: 41.513054 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.48
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4