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

• ChemBase ID: 379567
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#CCCO)cc1)NC(=O)C(C)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C24H32N4O2/c1-24(2,3)23(30)26-22-11-14-25-28(22)21-12-15-27(16-13-21)18-20-9-7-19(8-10-20)6-4-5-17-29/h7-11,14,21,29H,5,12-13,15-18H2,1-3H3,(H,26,30)
• InChIKey: DFJXOSRQPOLJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.375835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41517514
• LogD (pH = 7.4): 2.169742
• Log P: 3.2740784
• Molar Refractivity: 130.0466 cm^3
• Polarizability: 45.77835 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: 2.11
• LOG S: -5.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8