N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 821341
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H32N4O2/c1-15-12-17(13-16(2)20(15)27)14-25-10-7-18(8-11-25)26-19(6-9-23-26)24-21(28)22(3,4)5/h6,9,12-13,18,27H,7-8,10-11,14H2,1-5H3,(H,24,28)
• InChIKey: DAOJSFBLWRAFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.050341
• LogD (pH = 7.4): 2.7814953
• Log P: 3.831535
• Molar Refractivity: 124.9071 cm^3
• Polarizability: 43.034363 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -5.31
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5