N-(1-benzylpiperidin-3-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 818014
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: c1(nc(c2c(F)cccc2)cnn1)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22FN5/c22-19-11-5-4-10-18(19)20-13-23-26-21(25-20)24-17-9-6-12-27(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,24,25,26)
• InChIKey: BNLCNHUENRNQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(1-benzyl-3-piperidinyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7006722
• LogD (pH = 7.4): 2.4450505
• Log P: 3.6059895
• Molar Refractivity: 107.5489 cm^3
• Polarizability: 40.851406 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -4.29
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5