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

• ChemBase ID: 430183
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)22(28)25-15-12-19(13-16-25)26-20(11-14-23-26)24-21(27)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,14,17,19H,6,9-10,12-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: RYKNRFJAVDHCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9487321
• LogD (pH = 7.4): 2.9488058
• Log P: 2.948807
• Molar Refractivity: 121.9253 cm^3
• Polarizability: 42.347984 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: 3.21
• LOG S: -4.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7