1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 479561
• Molecular Formular: C23H29F3N4
• Molecular Mass: 418.4983696
• Monoisotopic Mass: 418.23443161
• SMILES: C(c1cc(N2CCN(C3CN(CCc4ncccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCc1ccccn1)(F)F
• InChI: InChI=1S/C23H29F3N4/c24-23(25,26)19-5-3-7-21(17-19)29-13-15-30(16-14-29)22-8-4-11-28(18-22)12-9-20-6-1-2-10-27-20/h1-3,5-7,10,17,22H,4,8-9,11-16,18H2
• InChIKey: ZHEUDDWSXSRLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7268567
• LogD (pH = 7.4): 2.4331303
• Log P: 4.115752
• Molar Refractivity: 114.3736 cm^3
• Polarizability: 42.87257 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -3.05
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6