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

• ChemBase ID: 436350
• Molecular Formular: C22H24FN5
• Molecular Mass: 377.4578632
• Monoisotopic Mass: 377.20157401
• SMILES: n1c(nncc1c1ccc(cc1)F)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H24FN5/c23-20-10-8-19(9-11-20)21-14-25-27-22(26-21)24-13-18-7-4-12-28(16-18)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,14,18H,4,7,12-13,15-16H2,(H,24,26,27)
• InChIKey: AATZFWAZPAFMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5299316
• LogD (pH = 7.4): 2.1854787
• Log P: 3.650744
• Molar Refractivity: 112.4889 cm^3
• Polarizability: 42.687187 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -4.85
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6