ethyl 1-[(4-acetamidophenyl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 785178
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(NC(=O)C)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H34N2O3/c1-3-31-25(30)26(15-7-10-22-8-5-4-6-9-22)16-18-28(19-17-26)20-23-11-13-24(14-12-23)27-21(2)29/h4-6,8-9,11-14H,3,7,10,15-20H2,1-2H3,(H,27,29)
• InChIKey: GVWSZSVJFDWBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-acetamidophenyl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-acetamidophenyl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[4-(acetylamino)benzyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.110953
• LogD (pH = 7.4): 3.8850849
• Log P: 4.75169
• Molar Refractivity: 125.7623 cm^3
• Polarizability: 48.39142 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.42
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8