3-[2-(2,6-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine

• ChemBase ID: 858710
• Molecular Formular: C20H23F2NO3
• Molecular Mass: 363.3983264
• Monoisotopic Mass: 363.16460004
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2NO3/c1-25-13-15-8-10-19(26-15)20(24)23-11-3-4-14(12-23)7-9-16-17(21)5-2-6-18(16)22/h2,5-6,8,10,14H,3-4,7,9,11-13H2,1H3
• InChIKey: OWXHPNRLTDZXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[5-(methoxymethyl)-2-furoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6509469
• LogD (pH = 7.4): 3.6509469
• Log P: 3.6509469
• Molar Refractivity: 95.1087 cm^3
• Polarizability: 35.498295 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.23
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5