N-[1-(1-butanoylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide

• ChemBase ID: 671854
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-6-21(27)24-15-12-18(13-16-24)25-19(11-14-22-25)23-20(26)10-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,2,6,9-10,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: FTBDVIJRNTXLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-butanoylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(1-butanoylpiperidin-4-yl)pyrazol-3-yl]-3-phenylpropanamide
• Synonyms: N-[1-(1-butyrylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.405746
• LogD (pH = 7.4): 2.4058194
• Log P: 2.4058206
• Molar Refractivity: 117.3508 cm^3
• Polarizability: 40.50699 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7