1-(oxolane-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 692135
• Molecular Formular: C17H20F3NO3
• Molecular Mass: 343.3408096
• Monoisotopic Mass: 343.13952817
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C1COCC1
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)13-2-1-3-15(10-13)24-14-4-7-21(8-5-14)16(22)12-6-9-23-11-12/h1-3,10,12,14H,4-9,11H2
• InChIKey: HDZOVTHISNLSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(oxolane-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 1-(tetrahydro-3-furanylcarbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.079468
• LogD (pH = 7.4): 2.079468
• Log P: 2.079468
• Molar Refractivity: 82.2129 cm^3
• Polarizability: 31.023985 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.05
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4