N-{1-[1-(2-hydroxy-4-methylpentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 632754
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(CC(C)C)O)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1)O)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)14-18(26)21(28)24-12-9-17(10-13-24)25-19(8-11-22-25)23-20(27)16-6-4-3-5-7-16/h3-8,11,15,17-18,26H,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: MQQXRXFCMRZMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-hydroxy-4-methylpentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: N-{2-[1-(2-hydroxy-4-methylpentanoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(2-hydroxy-4-methylpentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8415382
• LogD (pH = 7.4): 1.8416069
• Log P: 1.8416085
• Molar Refractivity: 119.3402 cm^3
• Polarizability: 41.11398 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.88
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6