methyl 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate

• ChemBase ID: 700841
• Molecular Formular: C18H23F2NO3
• Molecular Mass: 339.3769264
• Monoisotopic Mass: 339.16460004
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C18H23F2NO3/c1-24-18(23)9-8-17(22)21-10-2-3-13(12-21)4-5-14-6-7-15(19)11-16(14)20/h6-7,11,13H,2-5,8-10,12H2,1H3
• InChIKey: MDNJMILTBRMZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• Synonyms: methyl 4-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9115045
• LogD (pH = 7.4): 2.9115047
• Log P: 2.9115047
• Molar Refractivity: 86.2651 cm^3
• Polarizability: 33.01758 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.42
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6