N-{1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 387353
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(O)(C)C)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-22(2,29)21(28)25-15-12-18(13-16-25)26-19(11-14-23-26)24-20(27)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18,29H,6,9-10,12-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: PUCBTSJOOGMJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8894923
• LogD (pH = 7.4): 1.8895651
• Log P: 1.8895669
• Molar Refractivity: 123.6333 cm^3
• Polarizability: 42.976345 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -4.01
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7