N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 465879
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27FN4O2/c1-31-21-8-7-19(22(25)16-21)17-28-13-10-20(11-14-28)29-23(9-12-26-29)27-24(30)15-18-5-3-2-4-6-18/h2-9,12,16,20H,10-11,13-15,17H2,1H3,(H,27,30)
• InChIKey: UZULTHKOQJIJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.27
• LOG S: -5.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 130.5429 cm^3
• Polarizability: 45.142 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.409968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2609004
• LogD (pH = 7.4): 2.9170527
• Log P: 3.298757