N-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

• ChemBase ID: 536557
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O3/c1-29-20(16-6-3-2-4-7-16)21(27)24-19-10-13-23-26(19)18-11-14-25(15-12-18)22(28)17-8-5-9-17/h2-4,6-7,10,13,17-18,20H,5,8-9,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: PBDVEKLOROUYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9684104
• LogD (pH = 7.4): 1.9684776
• Log P: 1.9684805
• Molar Refractivity: 121.6115 cm^3
• Polarizability: 42.318607 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.2
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6