N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 397198
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16(25)23-14-11-18(12-15-23)24-19(10-13-21-24)22-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-15H2,1H3,(H,22,26)
• InChIKey: FCHCPIWNWYCJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide
• IUPAC Traditional name: N-[2-(1-acetylpiperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• Synonyms: N-[1-(1-acetylpiperidin-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): 1.7052101
• LogD (pH = 7.4): 1.7052836
• Log P: 1.7052848
• Molar Refractivity: 112.7239 cm^3
• Polarizability: 38.666637 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: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6