5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine

• ChemBase ID: 374966
• Molecular Formular: C21H22N4
• Molecular Mass: 330.42618
• Monoisotopic Mass: 330.18444672
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4/c1-16-8-5-6-12-19(16)20-14-22-24-21(23-20)25-13-7-11-18(15-25)17-9-3-2-4-10-17/h2-6,8-10,12,14,18H,7,11,13,15H2,1H3
• InChIKey: GZNKFDLFHQDAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(2-methylphenyl)-3-(3-phenyl-1-piperidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7523346
• LogD (pH = 7.4): 4.7524343
• Log P: 4.752435
• Molar Refractivity: 103.4742 cm^3
• Polarizability: 39.57314 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.86
• LOG S: -6.02
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3