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

• ChemBase ID: 337574
• Molecular Formular: C24H25FN4O3
• Molecular Mass: 436.4787032
• Monoisotopic Mass: 436.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2ccc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O3/c1-17-5-7-21(8-6-17)32-16-23(30)28-13-10-20(11-14-28)29-22(9-12-26-29)27-24(31)18-3-2-4-19(25)15-18/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,31)
• InChIKey: CNZAQECDESBEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0089388
• LogD (pH = 7.4): 3.0090072
• Log P: 3.0090091
• Molar Refractivity: 130.6902 cm^3
• Polarizability: 44.839634 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -6.05
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6