N-(1-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 385424
• Molecular Formular: C18H20F2N4O2
• Molecular Mass: 362.3738064
• Monoisotopic Mass: 362.15543234
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(ccc(c2)F)F)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C18H20F2N4O2/c1-12(25)22-17-4-7-21-24(17)15-5-8-23(9-6-15)18(26)11-13-10-14(19)2-3-16(13)20/h2-4,7,10,15H,5-6,8-9,11H2,1H3,(H,22,25)
• InChIKey: AHHRHVVTKPGLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1014762
• LogD (pH = 7.4): 1.1015502
• Log P: 1.1015514
• Molar Refractivity: 103.9547 cm^3
• Polarizability: 34.436157 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4