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

• ChemBase ID: 593448
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: c1(nc(cnn1)c1ccccc1)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCC(C1)Nc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-3-8-17(9-4-1)15-26-13-7-12-19(16-26)23-21-24-20(14-22-25-21)18-10-5-2-6-11-18/h1-6,8-11,14,19H,7,12-13,15-16H2,(H,23,24,25)
• InChIKey: KUXJCPUIHOGROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55585265
• LogD (pH = 7.4): 2.2997484
• Log P: 3.4632876
• Molar Refractivity: 107.3325 cm^3
• Polarizability: 41.25173 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: 4.47
• LOG S: -4.08
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5