1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 394533
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25F2N3O/c1-24-13-16(12-23-24)5-9-20(26)25-10-2-3-15(14-25)4-6-17-7-8-18(21)11-19(17)22/h7-8,11-13,15H,2-6,9-10,14H2,1H3
• InChIKey: QXJORAIEQYFYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: 3-[2-(2,4-difluorophenyl)ethyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.647413
• LogD (pH = 7.4): 3.647515
• Log P: 3.6475165
• Molar Refractivity: 108.829 cm^3
• Polarizability: 36.666466 Å^3
• Polar Surface Area: 38.13 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: 2.71
• LOG S: -5.43
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6