N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine

• ChemBase ID: 584357
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: n1c(cn(n1)CC)NC1CCN(c2cc(c3ccc(cc3)F)ccc2)CC1
• Canonical SMILES: CCn1nnc(c1)NC1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5/c1-2-27-15-21(24-25-27)23-19-10-12-26(13-11-19)20-5-3-4-17(14-20)16-6-8-18(22)9-7-16/h3-9,14-15,19,23H,2,10-13H2,1H3
• InChIKey: WVVGCYWIUCZVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-(4'-fluoro-3-biphenylyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8517363
• LogD (pH = 7.4): 4.146705
• Log P: 4.1521273
• Molar Refractivity: 119.8765 cm^3
• Polarizability: 40.80675 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -5.47
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5