1-(2-fluorophenyl)-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 331963
• Molecular Formular: C23H27F4N3
• Molecular Mass: 421.4741928
• Monoisotopic Mass: 421.21411076
• SMILES: C(c1cc(CN2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F4N3/c24-21-8-1-2-9-22(21)30-13-11-29(12-14-30)20-7-4-10-28(17-20)16-18-5-3-6-19(15-18)23(25,26)27/h1-3,5-6,8-9,15,20H,4,7,10-14,16-17H2
• InChIKey: OKBKJACRDYXVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 4.96
• LOG S: -5.0
• Polar Surface Area: 9.72 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.399971
• LogD (pH = 7.4): 4.206941
• Log P: 5.157642
• Molar Refractivity: 112.5697 cm^3
• Polarizability: 41.702763 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5