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

• ChemBase ID: 446367
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-20(26)23-13-10-17(11-14-23)24-18(9-12-21-24)22-19(25)8-7-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: QUCRQZWESFSIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0865201
• LogD (pH = 7.4): 1.0865934
• Log P: 1.0865947
• Molar Refractivity: 114.5763 cm^3
• Polarizability: 39.371628 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7