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

• ChemBase ID: 730211
• Molecular Formular: C25H32F3N3
• Molecular Mass: 431.5368896
• Monoisotopic Mass: 431.2548327
• SMILES: C(c1cc(N2CCN(C3CN(CCCc4ccccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCCc1ccccc1)(F)F
• InChI: InChI=1S/C25H32F3N3/c26-25(27,28)22-10-4-11-23(19-22)30-15-17-31(18-16-30)24-12-6-14-29(20-24)13-5-9-21-7-2-1-3-8-21/h1-4,7-8,10-11,19,24H,5-6,9,12-18,20H2
• InChIKey: VYHQTRLWAVDUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1424296
• LogD (pH = 7.4): 3.4426548
• Log P: 5.74817
• Molar Refractivity: 121.7093 cm^3
• Polarizability: 45.58298 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.81
• LOG S: -5.51
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6