N-{1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 316524
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CCc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c28-20(7-6-17-4-2-1-3-5-17)23(30)26-13-9-19(10-14-26)27-21(8-12-24-27)25-22(29)18-11-15-31-16-18/h1-5,8,12,18-19H,6-7,9-11,13-16H2,(H,25,29)
• InChIKey: KJJPYBMZONNGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(2-oxo-4-phenylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6822065
• LogD (pH = 7.4): 1.6822791
• Log P: 1.6822804
• Molar Refractivity: 127.4646 cm^3
• Polarizability: 44.258923 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -5.38
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7