N-(5-acetamido-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 686294
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1cc(ccc1OC)NC(=O)C
• InChI: InChI=1S/C16H23N3O4/c1-11(21)17-12-6-7-15(23-2)14(9-12)18-16(22)19-8-4-3-5-13(19)10-20/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: LIUWEBFCRWKYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methoxyphenyl]-2-(hydroxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700803
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6248328
• LogD (pH = 7.4): 0.6248124
• Log P: 0.62483305
• Molar Refractivity: 88.8218 cm^3
• Polarizability: 32.888657 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -3.09
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4