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

• ChemBase ID: 477971
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC(=O)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CNC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O3/c1-16(27)22-15-21(29)25-13-10-18(11-14-25)26-19(9-12-23-26)24-20(28)8-7-17-5-3-2-4-6-17/h2-6,9,12,18H,7-8,10-11,13-15H2,1H3,(H,22,27)(H,24,28)
• InChIKey: ISOPLOUKIPVDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1553583
• LogD (pH = 7.4): 0.15543018
• Log P: 0.15543295
• Molar Refractivity: 120.9264 cm^3
• Polarizability: 41.740097 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -4.38
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7