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

• ChemBase ID: 778384
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C25H29FN4O/c26-23-11-5-4-10-21(23)19-29-17-14-22(15-18-29)30-24(13-16-27-30)28-25(31)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,28,31)
• InChIKey: BGBCZHMIYJNKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0180821
• LogD (pH = 7.4): 3.7600024
• Log P: 4.345566
• Molar Refractivity: 133.2817 cm^3
• Polarizability: 46.302147 Å^3
• Polar Surface Area: 50.16 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: 4.15
• LOG S: -6.47
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8