2-(2-acetamidoethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 666650
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-17(26)23-15-14-19-7-5-6-16-25(19)22(27)24-18-10-12-21(13-11-18)28-20-8-3-2-4-9-20/h2-4,8-13,19H,5-7,14-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: VWOBPJSGIHDCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidoethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(2-acetamidoethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• Synonyms: 2-[2-(acetylamino)ethyl]-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8170056
• LogD (pH = 7.4): 2.8170056
• Log P: 2.8170056
• Molar Refractivity: 109.7031 cm^3
• Polarizability: 41.880905 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6