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

• ChemBase ID: 511486
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2c(O)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1O)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-23-11-5-4-10-21(23)19-28-17-14-22(15-18-28)29-24(13-16-26-29)27-25(31)12-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,13,16,22,30H,6,9,12,14-15,17-19H2,(H,27,31)
• InChIKey: DNCFRCGVCLWQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.27154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67029995
• LogD (pH = 7.4): 2.1914835
• Log P: 2.9611468
• Molar Refractivity: 135.0462 cm^3
• Polarizability: 47.262096 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -6.01
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8