3-methyl-N-{1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 357105
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CCc2ccccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O3/c1-17(2)16-22(29)25-21-10-13-24-27(21)19-11-14-26(15-12-19)23(30)20(28)9-8-18-6-4-3-5-7-18/h3-7,10,13,17,19H,8-9,11-12,14-16H2,1-2H3,(H,25,29)
• InChIKey: BDNNAMFIHFIQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 3-methyl-N-{1-[1-(2-oxo-4-phenylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9819849
• LogD (pH = 7.4): 2.9820583
• Log P: 2.9820595
• Molar Refractivity: 127.2454 cm^3
• Polarizability: 44.27018 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -6.41
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7