ethyl 1-(3-fluorophenyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 410352
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)CN1CCC(CC1)O
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)O)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-25-18(24)16-11-20-22(14-5-3-4-13(19)10-14)17(16)12-21-8-6-15(23)7-9-21/h3-5,10-11,15,23H,2,6-9,12H2,1H3
• InChIKey: DBFFQRZKEJTUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-fluorophenyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-fluorophenyl)-5-[(4-hydroxypiperidin-1-yl)methyl]pyrazole-4-carboxylate
• Synonyms: ethyl 1-(3-fluorophenyl)-5-[(4-hydroxy-1-piperidinyl)methyl]-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7602723
• LogD (pH = 7.4): 1.6968635
• Log P: 1.7415086
• Molar Refractivity: 93.5545 cm^3
• Polarizability: 35.820137 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -3.46
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4