N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase ID: 531934
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)c1ccc(CN2CC(O)(CCC2)C)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C22H27N3O3/c1-16(26)23-19-5-3-6-20(13-19)24-21(27)18-9-7-17(8-10-18)14-25-12-4-11-22(2,28)15-25/h3,5-10,13,28H,4,11-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: SRWXVNUFNCCJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
• Synonyms: N-[3-(acetylamino)phenyl]-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584191
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.75367427
• LogD (pH = 7.4): 0.9388215
• Log P: 2.300277
• Molar Refractivity: 113.1389 cm^3
• Polarizability: 42.11755 Å^3
• Polar Surface Area: 81.67 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: 1.96
• LOG S: -3.66
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5