3-(furan-2-yl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 389900
• Molecular Formular: C19H20F3NO3
• Molecular Mass: 367.3622096
• Monoisotopic Mass: 367.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)CCc3occc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)15-4-1-3-14(13-15)18(25)8-10-23(11-9-18)17(24)7-6-16-5-2-12-26-16/h1-5,12-13,25H,6-11H2
• InChIKey: GNRKOXHXHHXKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(2-furyl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4444613
• LogD (pH = 7.4): 2.4444613
• Log P: 2.4444613
• Molar Refractivity: 90.3273 cm^3
• Polarizability: 33.732773 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5