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

• ChemBase ID: 528521
• Molecular Formular: C19H23F2N3O2
• Molecular Mass: 363.4016264
• Monoisotopic Mass: 363.17583343
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-2-26-18(25)10-15-5-3-4-8-24(15)12-13-11-22-23-19(13)16-7-6-14(20)9-17(16)21/h6-7,9,11,15H,2-5,8,10,12H2,1H3,(H,22,23)
• InChIKey: YFFWHUPCDKHYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0579581
• LogD (pH = 7.4): 2.831774
• Log P: 3.6651373
• Molar Refractivity: 95.599 cm^3
• Polarizability: 37.395226 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.21
• LOG S: -4.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5