1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase ID: 322098
• Molecular Formular: C16H22F3N3
• Molecular Mass: 313.3611896
• Monoisotopic Mass: 313.17658238
• SMILES: C(c1c(CN2CCN(CC2)C2CCNC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCN(CC1)C1CNCC1)(F)F
• InChI: InChI=1S/C16H22F3N3/c17-16(18,19)15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)14-5-6-20-11-14/h1-4,14,20H,5-12H2
• InChIKey: FCGDCVZJUJCPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine
• Synonyms: 1-pyrrolidin-3-yl-4-[2-(trifluoromethyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6216726
• LogD (pH = 7.4): -0.9556498
• Log P: 2.2234092
• Molar Refractivity: 81.9155 cm^3
• Polarizability: 30.98639 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -1.34
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4