1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-2-yn-1-one

• ChemBase ID: 847359
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: N1(C(=O)C#CC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-2-5-19(27)26-9-4-8-18(15-26)25-12-10-24(11-13-25)17-7-3-6-16(14-17)20(21,22)23/h3,6-7,14,18H,4,8-13,15H2,1H3
• InChIKey: RWDIYWUSHAUKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-2-yn-1-one
• IUPAC Traditional name: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)but-2-yn-1-one
• Synonyms: 1-[1-(2-butynoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8506595
• LogD (pH = 7.4): 3.4510176
• Log P: 3.7591066
• Molar Refractivity: 100.653 cm^3
• Polarizability: 36.613 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.89
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3