N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 864783
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCCCC1CO)C(=O)C
• InChI: InChI=1S/C17H24N2O4/c1-3-23-16-8-7-13(12(2)21)10-15(16)18-17(22)19-9-5-4-6-14(19)11-20/h7-8,10,14,20H,3-6,9,11H2,1-2H3,(H,18,22)
• InChIKey: UDDLGBVQTUSHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3015779
• LogD (pH = 7.4): 1.3015574
• Log P: 1.3015782
• Molar Refractivity: 89.1102 cm^3
• Polarizability: 33.562298 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.76
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5