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

• ChemBase ID: 441744
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCCC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C25H34N4O3/c30-24(14-18-32-22-9-5-2-6-10-22)27-23-11-15-26-29(23)21-12-16-28(17-13-21)25(31)19-20-7-3-1-4-8-20/h2,5-6,9-11,15,20-21H,1,3-4,7-8,12-14,16-19H2,(H,27,30)
• InChIKey: DSLVTVVQOUDXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0377526
• LogD (pH = 7.4): 3.0378265
• Log P: 3.0378277
• Molar Refractivity: 135.2388 cm^3
• Polarizability: 47.826668 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -6.87
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8