ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate

• ChemBase ID: 462631
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: C1(CN(C(=O)Nc2cc(C(=O)C)ccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-3-30-22(28)24(16-19-9-5-4-6-10-19)13-8-14-26(17-24)23(29)25-21-12-7-11-20(15-21)18(2)27/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: IFWKFSVKDBLITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate
• Synonyms: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-3-benzyl-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7485173
• LogD (pH = 7.4): 3.7485166
• Log P: 3.7485173
• Molar Refractivity: 116.7365 cm^3
• Polarizability: 44.441006 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -6.29
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5