1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 846143
• Molecular Formular: C22H27F3N4
• Molecular Mass: 404.4717896
• Monoisotopic Mass: 404.21878154
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cnccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C22H27F3N4/c23-22(24,25)19-5-1-6-20(14-19)28-10-12-29(13-11-28)21-7-3-9-27(17-21)16-18-4-2-8-26-15-18/h1-2,4-6,8,14-15,21H,3,7,9-13,16-17H2
• InChIKey: MORMPUYFYCRRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(3-pyridinylmethyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63179207
• LogD (pH = 7.4): 2.408571
• Log P: 3.7972674
• Molar Refractivity: 110.1964 cm^3
• Polarizability: 41.110237 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -3.51
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4