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

• ChemBase ID: 406961
• Molecular Formular: C22H30F3N3O
• Molecular Mass: 409.4883096
• Monoisotopic Mass: 409.23409726
• SMILES: N1(C(=O)C2CCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C22H30F3N3O/c23-22(24,25)18-7-3-8-19(15-18)26-11-13-27(14-12-26)20-9-4-10-28(16-20)21(29)17-5-1-2-6-17/h3,7-8,15,17,20H,1-2,4-6,9-14,16H2
• InChIKey: HUKCJIJLLVYTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1249528
• LogD (pH = 7.4): 3.7900434
• Log P: 4.1862946
• Molar Refractivity: 108.6131 cm^3
• Polarizability: 40.635826 Å^3
• Polar Surface Area: 26.79 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: 3.47
• LOG S: -4.49
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3