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

• ChemBase ID: 818469
• Molecular Formular: C21H30F3N3
• Molecular Mass: 381.4782096
• Monoisotopic Mass: 381.23918264
• SMILES: C(c1cc(N2CCN(C3CN(C4CCCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCCC1)(F)F
• InChI: InChI=1S/C21H30F3N3/c22-21(23,24)17-5-3-8-19(15-17)25-11-13-26(14-12-25)20-9-4-10-27(16-20)18-6-1-2-7-18/h3,5,8,15,18,20H,1-2,4,6-7,9-14,16H2
• InChIKey: AOGKAOUCTAPNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0231621
• LogD (pH = 7.4): 1.9633992
• Log P: 4.645169
• Molar Refractivity: 104.1539 cm^3
• Polarizability: 39.057545 Å^3
• Polar Surface Area: 9.72 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: 3.72
• LOG S: -4.27
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3