[1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 480849
• Molecular Formular: C20H24F3NO2
• Molecular Mass: 367.4052696
• Monoisotopic Mass: 367.17591367
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C1=CCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3NO2/c21-20(22,23)17-8-4-3-7-16(17)13-19(14-25)9-11-24(12-10-19)18(26)15-5-1-2-6-15/h3-5,7-8,25H,1-2,6,9-14H2
• InChIKey: LPPZPNYARPGWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-(1-cyclopenten-1-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5492656
• LogD (pH = 7.4): 3.5492673
• Log P: 3.5492673
• Molar Refractivity: 95.3465 cm^3
• Polarizability: 35.350925 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.62
• LOG S: -4.75
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4