ethyl 4-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase ID: 351731
• Molecular Formular: C19H25FN4O3
• Molecular Mass: 376.4252032
• Monoisotopic Mass: 376.1910689
• SMILES: c1(c(c[nH]n1)CNC1CCN(C(=O)OCC)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H25FN4O3/c1-3-27-19(25)24-8-6-14(7-9-24)21-11-13-12-22-23-18(13)16-5-4-15(26-2)10-17(16)20/h4-5,10,12,14,21H,3,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: MZIYSTCUNGTIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1089741
• LogD (pH = 7.4): -0.13657372
• Log P: 2.0836844
• Molar Refractivity: 100.5317 cm^3
• Polarizability: 39.542957 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -4.13
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4