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

• ChemBase ID: 463829
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C=C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(2)16-22(28)25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)9-8-18-6-4-3-5-7-18/h3-7,10,13,16,19H,8-9,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: OMAJANVPINOCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6469297
• LogD (pH = 7.4): 2.6470041
• Log P: 2.6470056
• Molar Refractivity: 122.7261 cm^3
• Polarizability: 42.10634 Å^3
• Polar Surface Area: 67.23 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: 2.71
• LOG S: -6.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6