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

• ChemBase ID: 566859
• Molecular Formular: C20H28F3N3
• Molecular Mass: 367.4516296
• Monoisotopic Mass: 367.22353257
• SMILES: C(c1cc(N2CCN(C3CN(C4CCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCC1)(F)F
• InChI: InChI=1S/C20H28F3N3/c21-20(22,23)16-4-1-7-18(14-16)24-10-12-25(13-11-24)19-8-3-9-26(15-19)17-5-2-6-17/h1,4,7,14,17,19H,2-3,5-6,8-13,15H2
• InChIKey: HUGVFEVVZWKKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6187164
• LogD (pH = 7.4): 1.9215155
• Log P: 4.2006
• Molar Refractivity: 99.5529 cm^3
• Polarizability: 37.225853 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: 3.16
• LOG S: -3.94
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3