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

• ChemBase ID: 386298
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-2-25-18(24)16-5-3-4-8-23(16)11-12-10-21-22-17(12)14-7-6-13(19)9-15(14)20/h6-7,9-10,16H,2-5,8,11H2,1H3,(H,21,22)
• InChIKey: XKAATVUQLHQLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7854872
• LogD (pH = 7.4): 3.5525532
• Log P: 3.580314
• Molar Refractivity: 90.9747 cm^3
• Polarizability: 35.560993 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.98
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4