N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase ID: 533300
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)O
• InChI: InChI=1S/C25H30N4O4/c1-32-22-7-8-23(30)19(17-22)18-28-14-10-20(11-15-28)29-24(9-13-26-29)27-25(31)12-16-33-21-5-3-2-4-6-21/h2-9,13,17,20,30H,10-12,14-16,18H2,1H3,(H,27,31)
• InChIKey: BJNJSIYQXLOOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.475574
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3160869
• LogD (pH = 7.4): 1.3409307
• Log P: 2.2378829
• Molar Refractivity: 138.247 cm^3
• Polarizability: 48.614864 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.83
• LOG S: -5.21
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8