N-(1-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 351563
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCC)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H32N4O3/c1-3-33-23-11-7-8-20(18-23)19-29-16-13-22(14-17-29)30-24(12-15-27-30)28-26(31)25(32-2)21-9-5-4-6-10-21/h4-12,15,18,22,25H,3,13-14,16-17,19H2,1-2H3,(H,28,31)
• InChIKey: RFXLYYHMPUWNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7077055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68883705
• LogD (pH = 7.4): 2.4580839
• Log P: 3.440831
• Molar Refractivity: 141.1645 cm^3
• Polarizability: 49.85717 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -5.37
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6