3-fluoro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 455535
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)O
• InChI: InChI=1S/C19H25FN4O2/c1-2-17(25)13-23-10-7-16(8-11-23)24-18(6-9-21-24)22-19(26)14-4-3-5-15(20)12-14/h3-6,9,12,16-17,25H,2,7-8,10-11,13H2,1H3,(H,22,26)
• InChIKey: RHOLWRQXSHULBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(2-hydroxybutyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.064788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.224825
• LogD (pH = 7.4): 0.34424302
• Log P: 2.000785
• Molar Refractivity: 110.6508 cm^3
• Polarizability: 37.340847 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6