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

• ChemBase ID: 349183
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OC)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-30-22-9-7-20(8-10-22)18-27-15-12-21(13-16-27)28-23(11-14-25-28)26-24(29)17-19-5-3-2-4-6-19/h2-11,14,21H,12-13,15-18H2,1H3,(H,26,29)
• InChIKey: GLGZCVZCRCPIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3926335
• LogD (pH = 7.4): 2.160815
• Log P: 3.156055
• Molar Refractivity: 130.3265 cm^3
• Polarizability: 45.48974 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -5.41
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6