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

• ChemBase ID: 507041
• Molecular Formular: C20H26F3N3O3
• Molecular Mass: 413.4339496
• Monoisotopic Mass: 413.19262637
• SMILES: C(=O)(N1CC(N2CCN(C(=O)OCC)CC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-12-10-24(11-13-25)15-6-5-9-26(14-15)18(27)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,15H,2,5-6,9-14H2,1H3
• InChIKey: UOCMWOLPDUXYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6530803
• LogD (pH = 7.4): 2.6331139
• Log P: 2.6834087
• Molar Refractivity: 102.8273 cm^3
• Polarizability: 38.377937 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.11
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2