1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 574309
• Molecular Formular: C25H30F3N3
• Molecular Mass: 429.5210096
• Monoisotopic Mass: 429.23918264
• SMILES: C(c1cc(N2CCN(C3CN(C/C=C/c4ccccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C/C=C/c1ccccc1)(F)F
• InChI: InChI=1S/C25H30F3N3/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/h1-5,7-11,19,24H,6,12-18,20H2/b9-5+
• InChIKey: DSPPGWWBCQVLIC-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.319185
• LogD (pH = 7.4): 4.07516
• Log P: 5.6248555
• Molar Refractivity: 122.6719 cm^3
• Polarizability: 45.485203 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.71
• LOG S: -5.51
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5