1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 729828
• Molecular Formular: C20H20F3NO2
• Molecular Mass: 363.3735096
• Monoisotopic Mass: 363.14461355
• SMILES: C(c1ccc(C(=O)C2CN(C/C=C/c3occc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C20H20F3NO2/c21-20(22,23)17-9-7-15(8-10-17)19(25)16-4-1-11-24(14-16)12-2-5-18-6-3-13-26-18/h2-3,5-10,13,16H,1,4,11-12,14H2/b5-2+
• InChIKey: PVDYDUZNUAGAAF-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.455292
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6119115
• LogD (pH = 7.4): 4.1753435
• Log P: 4.4459105
• Molar Refractivity: 95.3289 cm^3
• Polarizability: 35.045307 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -4.78
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5