1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 864089
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-19(31)28-21-12-10-20(11-13-21)18-30-16-6-5-9-24(30)26(32)29-22-14-15-25(27-17-22)33-23-7-3-2-4-8-23/h2-4,7-8,10-15,17,24H,5-6,9,16,18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: AOPLDTRJAXAWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[4-(acetylamino)benzyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4385095
• LogD (pH = 7.4): 3.841019
• Log P: 4.004033
• Molar Refractivity: 130.1103 cm^3
• Polarizability: 49.116783 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.57
• LOG S: -5.08
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7