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

• ChemBase ID: 698343
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC=C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-3-12-23(29)26-17-14-20(15-18-26)27-21(13-16-24-27)25-22(28)11-7-10-19-8-5-4-6-9-19/h2,4-6,8-9,13,16,20H,1,3,7,10-12,14-15,17-18H2,(H,25,28)
• InChIKey: SIBSRWPSOZWKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.990895
• LogD (pH = 7.4): 2.9909687
• Log P: 2.9909701
• Molar Refractivity: 126.5969 cm^3
• Polarizability: 43.948166 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -6.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9