2-(2-methoxyethoxy)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 423621
• Molecular Formular: C17H22F3NO4
• Molecular Mass: 361.3560896
• Monoisotopic Mass: 361.15009285
• SMILES: C(c1cc(OC2CCN(C(=O)COCCOC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO4/c1-23-9-10-24-12-16(22)21-7-5-14(6-8-21)25-15-4-2-3-13(11-15)17(18,19)20/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: SOCBTHXZUQWALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyethoxy)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 1-[(2-methoxyethoxy)acetyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.818262
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7260264
• LogD (pH = 7.4): 1.7260264
• Log P: 1.7260264
• Molar Refractivity: 85.7141 cm^3
• Polarizability: 32.486042 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.19
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8