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

• ChemBase ID: 568038
• Molecular Formular: C24H27FN4O3
• Molecular Mass: 438.4945832
• Monoisotopic Mass: 438.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3/c25-20-5-2-4-19(16-20)24(31)27-23-7-10-26-29(23)21-8-11-28(12-9-21)17-18-3-1-6-22(15-18)32-14-13-30/h1-7,10,15-16,21,30H,8-9,11-14,17H2,(H,27,31)
• InChIKey: CSKWQUPIXGUSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12203658
• LogD (pH = 7.4): 1.647341
• Log P: 2.6284895
• Molar Refractivity: 132.7838 cm^3
• Polarizability: 45.756977 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.23
• LOG S: -5.08
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8