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

• ChemBase ID: 532409
• Molecular Formular: C26H27FN4O2
• Molecular Mass: 446.5165832
• Monoisotopic Mass: 446.21180434
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#CCCO)cc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2/c27-23-6-3-5-22(18-23)26(33)29-25-11-14-28-31(25)24-12-15-30(16-13-24)19-21-9-7-20(8-10-21)4-1-2-17-32/h3,5-11,14,18,24,32H,2,12-13,15-17,19H2,(H,29,33)
• InChIKey: RKNVCAOVFMHUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6132501
• LogD (pH = 7.4): 2.3679538
• Log P: 3.4714184
• Molar Refractivity: 137.2311 cm^3
• Polarizability: 47.63752 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -6.37
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8