1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 321795
• Molecular Formular: C23H28F3N3O2
• Molecular Mass: 435.4825296
• Monoisotopic Mass: 435.21336181
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O2/c1-16-13-17(2)31-21(16)22(30)29-8-4-7-20(15-29)28-11-9-27(10-12-28)19-6-3-5-18(14-19)23(24,25)26/h3,5-6,13-14,20H,4,7-12,15H2,1-2H3
• InChIKey: OYIOYVUGXDBQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3877692
• LogD (pH = 7.4): 3.9093807
• Log P: 4.144765
• Molar Refractivity: 115.2642 cm^3
• Polarizability: 41.99151 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.02
• LOG S: -5.81
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3