1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 725484
• Molecular Formular: C22H30F3N5
• Molecular Mass: 421.5023096
• Monoisotopic Mass: 421.24533065
• SMILES: C(c1cc(N2CCN(C3CN(CCCn4nccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCCn1cccn1)(F)F
• InChI: InChI=1S/C22H30F3N5/c23-22(24,25)19-5-1-6-20(17-19)28-13-15-29(16-14-28)21-7-2-9-27(18-21)10-4-12-30-11-3-8-26-30/h1,3,5-6,8,11,17,21H,2,4,7,9-10,12-16,18H2
• InChIKey: JWLKDDYQFIWICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.00965536
• LogD (pH = 7.4): 1.377387
• Log P: 3.5800076
• Molar Refractivity: 125.5985 cm^3
• Polarizability: 42.450058 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.27
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6