ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 420238
• Molecular Formular: C23H28F3NO3
• Molecular Mass: 423.4685296
• Monoisotopic Mass: 423.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)C3CC=CCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCC=CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H28F3NO3/c1-2-30-21(29)22(16-18-10-6-7-11-19(18)23(24,25)26)12-14-27(15-13-22)20(28)17-8-4-3-5-9-17/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3
• InChIKey: GNAYZABSEDKGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(3-cyclohexen-1-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.756691
• LogD (pH = 7.4): 4.7566924
• Log P: 4.7566924
• Molar Refractivity: 109.6484 cm^3
• Polarizability: 41.101814 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -4.4
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4