3-(2,4-difluorophenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 840167
• Molecular Formular: C18H25F2NO2
• Molecular Mass: 325.3934064
• Monoisotopic Mass: 325.18533549
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C18H25F2NO2/c1-23-11-3-5-14-4-2-10-21(13-14)18(22)9-7-15-6-8-16(19)12-17(15)20/h6,8,12,14H,2-5,7,9-11,13H2,1H3
• InChIKey: BZFUPSADLAEYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(2,4-difluorophenyl)propanoyl]-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2923002
• LogD (pH = 7.4): 3.2923002
• Log P: 3.2923002
• Molar Refractivity: 86.5105 cm^3
• Polarizability: 32.959267 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.37
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7