N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 384425
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C26H29FN4O2/c27-23-11-5-4-10-21(23)19-26(33)30-17-14-22(15-18-30)31-24(13-16-28-31)29-25(32)12-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,13,16,22H,6,9,12,14-15,17-19H2,(H,29,32)
• InChIKey: KDGSEVDSEWOUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.682252
• LogD (pH = 7.4): 3.6823254
• Log P: 3.6823266
• Molar Refractivity: 137.6622 cm^3
• Polarizability: 47.915035 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -7.37
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8