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

• ChemBase ID: 569889
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-3-4-8-21(17)22-14-24-26-23(25-22)27-13-5-7-18(15-27)16-29-20-11-9-19(28-2)10-12-20/h3-4,6,8-12,14,18H,5,7,13,15-16H2,1-2H3
• InChIKey: OFYPRDWWPIAITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• Synonyms: 3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-5-(2-methylphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3998885
• LogD (pH = 7.4): 4.3999887
• Log P: 4.39999
• Molar Refractivity: 115.9322 cm^3
• Polarizability: 44.63499 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: 4.75
• LOG S: -5.66
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 5