3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 851148
• Molecular Formular: C18H23F2N3
• Molecular Mass: 319.3921264
• Monoisotopic Mass: 319.18600419
• SMILES: c1(cn(nc1)C)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
• InChIKey: XETJDGVDXPQSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8455998
• LogD (pH = 7.4): 2.5529547
• Log P: 3.8661869
• Molar Refractivity: 99.8475 cm^3
• Polarizability: 33.265343 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.04
• LOG S: -4.45
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5