5-(2-fluorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 440488
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CNc1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H26FN5/c1-14(2)13-25-9-7-15(8-10-25)11-21-19-23-18(12-22-24-19)16-5-3-4-6-17(16)20/h3-6,12,14-15H,7-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: VPQPFMKSMTZDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33530632
• LogD (pH = 7.4): 0.53427285
• Log P: 3.1290174
• Molar Refractivity: 101.7193 cm^3
• Polarizability: 38.619354 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: 4.21
• LOG S: -4.23
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5