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

• ChemBase ID: 392932
• Molecular Formular: C23H35F3N4
• Molecular Mass: 424.5460096
• Monoisotopic Mass: 424.2813818
• SMILES: C(c1cc(N2CCN(C3CN(C4CCN(CC4)CC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H35F3N4/c1-2-27-11-8-20(9-12-27)30-10-4-7-22(18-30)29-15-13-28(14-16-29)21-6-3-5-19(17-21)23(24,25)26/h3,5-6,17,20,22H,2,4,7-16,18H2,1H3
• InChIKey: RUGMAWYFZRANSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1'-ethyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.263786
• LogD (pH = 7.4): 0.52332723
• Log P: 3.6740808
• Molar Refractivity: 117.9404 cm^3
• Polarizability: 44.25368 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.12
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 3