methyl 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 571374
• Molecular Formular: C19H25F2NO3
• Molecular Mass: 353.4035064
• Monoisotopic Mass: 353.18025011
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H25F2NO3/c1-25-19(24)9-3-8-18(23)22-12-4-5-14(13-22)10-11-15-16(20)6-2-7-17(15)21/h2,6-7,14H,3-5,8-13H2,1H3
• InChIKey: GQXSPEQRZXAYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3560731
• LogD (pH = 7.4): 3.3560734
• Log P: 3.3560734
• Molar Refractivity: 90.8661 cm^3
• Polarizability: 34.845455 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.75
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7