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

• ChemBase ID: 574476
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-31-23(19-9-3-2-4-10-19)24(30)26-21-11-14-25-28(21)20-12-15-27(16-13-20)22(29)17-18-7-5-6-8-18/h2-4,9-11,14,18,20,23H,5-8,12-13,15-17H2,1H3,(H,26,30)
• InChIKey: AIOCHPBBVIZSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.99578 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6015801
• LogD (pH = 7.4): 2.6016476
• Log P: 2.6016507
• Molar Refractivity: 130.7876 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -5.8