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

• ChemBase ID: 481862
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c28-23(8-4-7-19-5-2-1-3-6-19)25-22-9-14-24-27(22)21-10-15-26(16-11-21)20-12-17-29-18-13-20/h1-3,5-6,9,14,20-21H,4,7-8,10-13,15-18H2,(H,25,28)
• InChIKey: SBPICBHZCCWLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: 4-phenyl-N-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95044357
• LogD (pH = 7.4): 0.31953037
• Log P: 2.4395766
• Molar Refractivity: 126.9282 cm^3
• Polarizability: 44.39136 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -5.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7