N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase ID: 318046
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-17-5-3-4-15(12-17)13-24-10-8-16(9-11-24)22-20(27)14-25-21(28)18-6-1-2-7-19(18)23-25/h1-7,12,16,23,26H,8-11,13-14H2,(H,22,27)
• InChIKey: JTFHWXWYULHVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-1H-indazol-2-yl)acetamide
• Synonyms: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.34601
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25770488
• LogD (pH = 7.4): 1.4951376
• Log P: 1.9507366
• Molar Refractivity: 108.5038 cm^3
• Polarizability: 40.508675 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -2.27
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 5