ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 439447
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: C1(CN(C(=O)c2cocc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccoc1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FNO4/c1-2-26-19(24)20(12-15-6-3-4-7-17(15)21)9-5-10-22(14-20)18(23)16-8-11-25-13-16/h3-4,6-8,11,13H,2,5,9-10,12,14H2,1H3
• InChIKey: MATQSBRZCJWKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-fluorobenzyl)-1-(3-furoyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4202926
• LogD (pH = 7.4): 3.4202929
• Log P: 3.4202929
• Molar Refractivity: 94.6022 cm^3
• Polarizability: 35.9527 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.28
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4