1-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 694250
• Molecular Formular: C20H26F3N5
• Molecular Mass: 393.4491496
• Monoisotopic Mass: 393.21403052
• SMILES: C(c1cc(N2CCN(C3CN(Cc4n[nH]cc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1n[nH]cc1)(F)F
• InChI: InChI=1S/C20H26F3N5/c21-20(22,23)16-3-1-4-18(13-16)27-9-11-28(12-10-27)19-5-2-8-26(15-19)14-17-6-7-24-25-17/h1,3-4,6-7,13,19H,2,5,8-12,14-15H2,(H,24,25)
• InChIKey: NPLRJHFGRYPEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63160753
• LogD (pH = 7.4): 2.425838
• Log P: 3.400596
• Molar Refractivity: 105.5185 cm^3
• Polarizability: 38.86503 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.66
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4