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

• ChemBase ID: 353478
• Molecular Formular: C27H33FN4O
• Molecular Mass: 448.5755232
• Monoisotopic Mass: 448.26383992
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(F)cccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1ccccc1F)C)CCCc1ccccc1
• InChI: InChI=1S/C27H33FN4O/c1-21(20-23-11-5-6-12-25(23)28)31-18-15-24(16-19-31)32-26(14-17-29-32)30-27(33)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14,17,21,24H,7,10,13,15-16,18-20H2,1H3,(H,30,33)
• InChIKey: WHIGABCMBUZJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0821998
• LogD (pH = 7.4): 3.8087842
• Log P: 5.0508018
• Molar Refractivity: 142.4555 cm^3
• Polarizability: 49.9133 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -7.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9