N-(1-{1-[(5-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 703015
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C22H26N6O2/c1-15(29)24-20-4-3-5-21-19(20)7-6-17(26-21)14-27-12-9-18(10-13-27)28-22(8-11-23-28)25-16(2)30/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: NDXXRHQWZCJBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[(5-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• Synonyms: N-[2-({4-[5-(acetylamino)-1H-pyrazol-1-yl]-1-piperidinyl}methyl)-5-quinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2696085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1363393
• LogD (pH = 7.4): 0.5401324
• Log P: 0.9562234
• Molar Refractivity: 127.4035 cm^3
• Polarizability: 44.86922 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -4.72
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5