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

• ChemBase ID: 833389
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-22-9-5-6-19(25(22)31)18-28-15-11-20(12-16-28)29-23(10-14-26-29)27-24(30)13-17-33-21-7-3-2-4-8-21/h2-10,14,20,31H,11-13,15-18H2,1H3,(H,27,30)
• InChIKey: TUBDZACMMBOLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.531316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33563983
• LogD (pH = 7.4): 1.3129315
• Log P: 2.2567704
• Molar Refractivity: 138.247 cm^3
• Polarizability: 48.61727 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: 2.58
• LOG S: -5.19
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8