N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 379024
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-5-28-19-9-7-6-8-17(19)16-25-14-11-18(12-15-25)26-20(10-13-23-26)24-21(27)22(2,3)4/h6-10,13,18H,5,11-12,14-16H2,1-4H3,(H,24,27)
• InChIKey: SCNLTTBJWVUYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8804142
• LogD (pH = 7.4): 2.6540172
• Log P: 3.4780595
• Molar Refractivity: 124.0556 cm^3
• Polarizability: 43.259445 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: 3.21
• LOG S: -4.75
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5