N-(1-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 354578
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-18(28)25-23-10-13-24-27(23)20-11-14-26(15-12-20)17-19-6-5-9-22(16-19)29-21-7-3-2-4-8-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H,25,28)
• InChIKey: HIXZRHOGRNZVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29204136
• LogD (pH = 7.4): 2.065307
• Log P: 2.9796736
• Molar Refractivity: 125.3822 cm^3
• Polarizability: 43.705116 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -5.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6